MMsINC Database Search


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MMsINC code: MMs00820926

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

OCCN(Cc1ccccc1C)CCC

InChI:

InChI=1/C13H21NO/c1-3-8-14(9-10-15)11-13-7-5-4-6-12(13)2/h4-7,15H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7409 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -2.05669	SlogP: 2.46572	Reactive groups: 0

Topological Properties
Globularity: 0.237104	Sterimol/B1: 1.98148	Sterimol/B2: 3.07377	Sterimol/B3: 4.4251
Sterimol/B4: 8.54877	Sterimol/L: 10.8308

Surface and Volume Properties
Accessible surface: 445.636	Positive charged surface: 326.091	Negative charged surface: 119.545	Volume: 232
Hydrophobic surface: 380.83	Hydrophilic surface: 64.806

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

MMs00820927
CHEMBRIDGE-ZINC04988840