MMsINC Database Search


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MMsINC code: MMs00060279

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1ccccc1CNC(=O)C(CCC)C

InChI:

InChI=1/C14H21NO2/c1-4-7-11(2)14(16)15-10-12-8-5-6-9-13(12)17-3/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8026 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.02273	SlogP: 3.014	Reactive groups: 0

Topological Properties
Globularity: 0.0616996	Sterimol/B1: 3.10847	Sterimol/B2: 3.43144	Sterimol/B3: 4.39634
Sterimol/B4: 5.10122	Sterimol/L: 15.7715

Surface and Volume Properties
Accessible surface: 506.049	Positive charged surface: 364.18	Negative charged surface: 141.869	Volume: 252.125
Hydrophobic surface: 419.694	Hydrophilic surface: 86.355

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: no related molecules available.