MMsINC Database Search


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MMsINC code: MMs03572341

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(C)C(=O)NC(N2CCCC2)=C1Cc1ccc(cc1)C#N

InChI:

InChI=1/C17H18N4O2/c1-20-16(22)14(10-12-4-6-13(11-18)7-5-12)15(19-17(20)23)21-8-2-3-9-21/h4-7H,2-3,8-10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5952 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.30198	SlogP: 1.58975	Reactive groups: 0

Topological Properties
Globularity: 0.183553	Sterimol/B1: 3.21639	Sterimol/B2: 4.22772	Sterimol/B3: 5.95688
Sterimol/B4: 7.04677	Sterimol/L: 12.6178

Surface and Volume Properties
Accessible surface: 522.367	Positive charged surface: 356.53	Negative charged surface: 165.837	Volume: 296.625
Hydrophobic surface: 337.937	Hydrophilic surface: 184.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.