MMsINC Database Search


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MMsINC code: MMs02670699

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C(=O)c1ccc(cc1)-c1nc2n(c1)CCCC2)C

InChI:

InChI=1/C15H16N2O2/c1-19-15(18)12-7-5-11(6-8-12)13-10-17-9-3-2-4-14(17)16-13/h5-8,10H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3915 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.07925	SlogP: 2.93937	Reactive groups: 0

Topological Properties
Globularity: 0.0139859	Sterimol/B1: 2.92738	Sterimol/B2: 2.96431	Sterimol/B3: 3.3277
Sterimol/B4: 4.49562	Sterimol/L: 16.8084

Surface and Volume Properties
Accessible surface: 499.945	Positive charged surface: 365.023	Negative charged surface: 134.922	Volume: 254.625
Hydrophobic surface: 434.122	Hydrophilic surface: 65.823

Pharmacophoric Properties
Hydrogen bond donors: 0	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.