MMsINC Database Search


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MMsINC code: MMs00596705

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1CC(CC(=O)C1=CNc1ncc(cc1)C)(C)C

InChI:

InChI=1/C15H18N2O2/c1-10-4-5-14(16-8-10)17-9-11-12(18)6-15(2,3)7-13(11)19/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3321 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.48468	SlogP: 2.64402	Reactive groups: 1

Topological Properties
Globularity: 0.0394287	Sterimol/B1: 3.33835	Sterimol/B2: 3.47224	Sterimol/B3: 3.74229
Sterimol/B4: 4.16681	Sterimol/L: 16.1152

Surface and Volume Properties
Accessible surface: 497.628	Positive charged surface: 302.141	Negative charged surface: 195.487	Volume: 259.25
Hydrophobic surface: 363.203	Hydrophilic surface: 134.425

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.