MMsINC Database Search


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MMsINC code: MMs00376948

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C/1N(N=C(C)\C\1=C/c1c2c([nH]c1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H17N3O/c1-13-7-9-16(10-8-13)23-20(24)18(14(2)22-23)11-15-12-21-19-6-4-3-5-17(15)19/h3-12,21H,1-2H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.057 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.22235	SlogP: 4.28242	Reactive groups: 0

Topological Properties
Globularity: 0.0344532	Sterimol/B1: 2.93607	Sterimol/B2: 2.93851	Sterimol/B3: 3.82144
Sterimol/B4: 8.1382	Sterimol/L: 17.1737

Surface and Volume Properties
Accessible surface: 577.51	Positive charged surface: 329.389	Negative charged surface: 242.347	Volume: 313
Hydrophobic surface: 501.132	Hydrophilic surface: 76.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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.