MMsINC Database Search


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MMsINC code: MMs02023537

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(C(=O)NCc1cc2cc([nH]c2cc1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H19N3O2/c1-12-9-15-10-14(7-8-17(15)23-12)11-22-21(26)20(25)19-13(2)24-18-6-4-3-5-16(18)19/h3-10,23-24H,11H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.323 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.83684	SlogP: 4.03154	Reactive groups: 0

Topological Properties
Globularity: 0.026559	Sterimol/B1: 2.83675	Sterimol/B2: 3.97897	Sterimol/B3: 4.29068
Sterimol/B4: 6.54318	Sterimol/L: 19.35

Surface and Volume Properties
Accessible surface: 635.897	Positive charged surface: 357.891	Negative charged surface: 268.164	Volume: 335.125
Hydrophobic surface: 505.741	Hydrophilic surface: 130.156

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.