MMsINC Database Search


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MMsINC code: MMs02652055

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1ccc(Nc2cc(nc3c2cccc3)C)cc1)C

InChI:

InChI=1/C18H17N3O/c1-12-11-18(16-5-3-4-6-17(16)19-12)21-15-9-7-14(8-10-15)20-13(2)22/h3-11H,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.069 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.11658	SlogP: 4.24522	Reactive groups: 0

Topological Properties
Globularity: 0.0245562	Sterimol/B1: 2.11694	Sterimol/B2: 2.3602	Sterimol/B3: 3.39609
Sterimol/B4: 7.7994	Sterimol/L: 17.0674

Surface and Volume Properties
Accessible surface: 543.463	Positive charged surface: 323.881	Negative charged surface: 214.775	Volume: 289
Hydrophobic surface: 464.887	Hydrophilic surface: 78.576

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.