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MMsINC code: MMs00710906

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(=O)CC(CN)c1ccccc1)CC(C)C

InChI:

InChI=1/C14H21NO2/c1-11(2)10-17-14(16)8-13(9-15)12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9512 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.00667	SlogP: 2.3182	Reactive groups: 1

Topological Properties
Globularity: 0.135372	Sterimol/B1: 2.27423	Sterimol/B2: 5.22275	Sterimol/B3: 5.46218
Sterimol/B4: 5.49491	Sterimol/L: 13.2697

Surface and Volume Properties
Accessible surface: 505.93	Positive charged surface: 366.129	Negative charged surface: 139.801	Volume: 252.75
Hydrophobic surface: 382.441	Hydrophilic surface: 123.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00710907
CHEMBRIDGE-ZINC02493422