MMsINC Database Search


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MMsINC code: MMs00205607

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O=C1Nc2c(C=C1CN(CCO)C(=O)Nc1ccccc1)cc(cc2C)C

InChI:

InChI=1/C21H23N3O3/c1-14-10-15(2)19-16(11-14)12-17(20(26)23-19)13-24(8-9-25)21(27)22-18-6-4-3-5-7-18/h3-7,10-12,25H,8-9,13H2,1-2H3,(H,22,27)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1492 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.38829	SlogP: 3.16534	Reactive groups: 0

Topological Properties
Globularity: 0.095196	Sterimol/B1: 2.37203	Sterimol/B2: 3.38175	Sterimol/B3: 4.66173
Sterimol/B4: 9.16102	Sterimol/L: 15.0152

Surface and Volume Properties
Accessible surface: 640.521	Positive charged surface: 420.647	Negative charged surface: 219.873	Volume: 354.5
Hydrophobic surface: 530.028	Hydrophilic surface: 110.493

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

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.