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MMsINC code: MMs02652061

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(Nc1ccc(Nc2cc(nc3c2cc(cc3C)C)C)cc1)C

InChI:

InChI=1/C20H21N3O/c1-12-9-13(2)20-18(10-12)19(11-14(3)21-20)23-17-7-5-16(6-8-17)22-15(4)24/h5-11H,1-4H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.961 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.75097	SlogP: 4.86206	Reactive groups: 0

Topological Properties
Globularity: 0.0229689	Sterimol/B1: 2.25134	Sterimol/B2: 2.60203	Sterimol/B3: 3.27798
Sterimol/B4: 8.61135	Sterimol/L: 17.1774

Surface and Volume Properties
Accessible surface: 596.723	Positive charged surface: 374.035	Negative charged surface: 217.843	Volume: 322.25
Hydrophobic surface: 525.126	Hydrophilic surface: 71.597

Pharmacophoric Properties
Hydrogen bond donors: 2	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.