MMsINC Database Search


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MMsINC code: MMs01095399

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C(=O)C1C(C(C(OCC)=O)=C(N=C1C)C)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C21H24N2O4/c1-5-26-20(24)17-12(3)23-13(4)18(21(25)27-6-2)19(17)15-11-22-16-10-8-7-9-14(15)16/h7-11,17,19,22H,5-6H2,1-4H3/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0412 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.98225	SlogP: 3.7424	Reactive groups: 0

Topological Properties
Globularity: 0.312443	Sterimol/B1: 2.41126	Sterimol/B2: 5.14991	Sterimol/B3: 6.2314
Sterimol/B4: 7.63761	Sterimol/L: 15.1461

Surface and Volume Properties
Accessible surface: 637.195	Positive charged surface: 428.653	Negative charged surface: 205.24	Volume: 358
Hydrophobic surface: 505.536	Hydrophilic surface: 131.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01095400 CHEMSTAR-ZINC04066754	MMs01095402 CHEMSTAR-ZINC04066754	MMs01095403 CHEMSTAR-ZINC04066754
MMs01095404 CHEMSTAR-ZINC04066754	MMs01095401 CHEMSTAR-ZINC04066754