MMsINC Database Search


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MMsINC code: MMs02902655

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(Cc1ccccc1)c1cccnc1NC(=O)NCc1ccccc1

InChI:

InChI=1/C20H19N3O2/c24-20(22-14-16-8-3-1-4-9-16)23-19-18(12-7-13-21-19)25-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3314 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.06749	SlogP: 4.5151	Reactive groups: 0

Topological Properties
Globularity: 0.0691625	Sterimol/B1: 3.6182	Sterimol/B2: 3.61827	Sterimol/B3: 4.44581
Sterimol/B4: 9.20037	Sterimol/L: 14.9099

Surface and Volume Properties
Accessible surface: 639.14	Positive charged surface: 400.51	Negative charged surface: 238.63	Volume: 328.625
Hydrophobic surface: 551.381	Hydrophilic surface: 87.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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.