MMsINC Database Search


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MMsINC code: MMs00060357

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCc1ccc(cc1)C)C(CCC)C

InChI:

InChI=1/C14H21NO/c1-4-5-12(3)14(16)15-10-13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.206 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.44627	SlogP: 3.31382	Reactive groups: 0

Topological Properties
Globularity: 0.0565817	Sterimol/B1: 3.00881	Sterimol/B2: 3.50945	Sterimol/B3: 3.78839
Sterimol/B4: 3.80837	Sterimol/L: 16.9607

Surface and Volume Properties
Accessible surface: 499.209	Positive charged surface: 338.434	Negative charged surface: 160.775	Volume: 245.375
Hydrophobic surface: 414.588	Hydrophilic surface: 84.621

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