MMsINC Database Search


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MMsINC code: MMs00974122

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1N(Cc2ccccc2)C(Nc2ncccc2)c2c1cccc2

InChI:

InChI=1/C20H17N3O/c24-20-17-11-5-4-10-16(17)19(22-18-12-6-7-13-21-18)23(20)14-15-8-2-1-3-9-15/h1-13,19H,14H2,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3882 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -3.83997	SlogP: 4.2102	Reactive groups: 0

Topological Properties
Globularity: 0.174533	Sterimol/B1: 2.32247	Sterimol/B2: 3.08896	Sterimol/B3: 5.0645
Sterimol/B4: 10.1542	Sterimol/L: 12.7532

Surface and Volume Properties
Accessible surface: 547.631	Positive charged surface: 318.375	Negative charged surface: 229.256	Volume: 312.125
Hydrophobic surface: 472.462	Hydrophilic surface: 75.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.