MMsINC Database Search


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MMsINC code: MMs02380042

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

OC(=O)C1CCCN(C1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O2/c18-15(19)11-4-3-7-17(9-11)10-12-8-16-14-6-2-1-5-13(12)14/h1-2,5-6,8,11,16H,3-4,7,9-10H2,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8021 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -1.85093	SlogP: 2.7309	Reactive groups: 0

Topological Properties
Globularity: 0.0829225	Sterimol/B1: 2.4712	Sterimol/B2: 2.68272	Sterimol/B3: 4.17661
Sterimol/B4: 6.61574	Sterimol/L: 14.8249

Surface and Volume Properties
Accessible surface: 482.1	Positive charged surface: 315.743	Negative charged surface: 163.561	Volume: 253.375
Hydrophobic surface: 333.775	Hydrophilic surface: 148.325

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.