MMsINC Database Search


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MMsINC code: MMs01637721

Type: Neutral
Formula: C₂₁H₂₁N₃O₅

SMILES:

Oc1cc(ccc1)C(OC(C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1)C)=O

InChI:

InChI=1/C21H21N3O5/c1-13-18(20(27)24(23(13)3)16-9-5-4-6-10-16)22-19(26)14(2)29-21(28)15-8-7-11-17(25)12-15/h4-12,14,25H,1-3H3,(H,22,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.499 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -4.36087	SlogP: 2.1788	Reactive groups: 0

Topological Properties
Globularity: 0.0549594	Sterimol/B1: 2.20436	Sterimol/B2: 2.62955	Sterimol/B3: 5.62205
Sterimol/B4: 9.09922	Sterimol/L: 20.055

Surface and Volume Properties
Accessible surface: 681.453	Positive charged surface: 405.644	Negative charged surface: 275.809	Volume: 369.75
Hydrophobic surface: 516.203	Hydrophilic surface: 165.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.