MMsINC Database Search


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MMsINC code: MMs02178056

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(CCc1cc2nc(ccc2cc1)C)C

InChI:

InChI=1/C14H15NO/c1-10-3-7-13-8-6-12(5-4-11(2)16)9-14(13)15-10/h3,6-9H,4-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4637 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.54247	SlogP: 3.06479	Reactive groups: 1

Topological Properties
Globularity: 0.0504332	Sterimol/B1: 2.43225	Sterimol/B2: 3.2611	Sterimol/B3: 3.28543
Sterimol/B4: 6.61484	Sterimol/L: 14.8125

Surface and Volume Properties
Accessible surface: 457.824	Positive charged surface: 278.873	Negative charged surface: 173.36	Volume: 225.25
Hydrophobic surface: 402.298	Hydrophilic surface: 55.526

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.