MMsINC Database Search


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MMsINC code: MMs02845533

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OC(C)(C)c1ccc(N2CCCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.356 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.49188	SlogP: 3.2158	Reactive groups: 0

Topological Properties
Globularity: 0.0628584	Sterimol/B1: 2.39667	Sterimol/B2: 2.48963	Sterimol/B3: 3.91852
Sterimol/B4: 4.92495	Sterimol/L: 14.0359

Surface and Volume Properties
Accessible surface: 459.058	Positive charged surface: 324.261	Negative charged surface: 134.797	Volume: 239.25
Hydrophobic surface: 375.956	Hydrophilic surface: 83.102

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