MMsINC Database Search


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MMsINC code: MMs00111608

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O(C)c1ccccc1CNC1CCCC1

InChI:

InChI=1/C13H19NO/c1-15-13-9-5-2-6-11(13)10-14-12-7-3-4-8-12/h2,5-6,9,12,14H,3-4,7-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8007 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.13168	SlogP: 2.9938	Reactive groups: 0

Topological Properties
Globularity: 0.0753637	Sterimol/B1: 2.35834	Sterimol/B2: 3.20101	Sterimol/B3: 3.24082
Sterimol/B4: 7.20642	Sterimol/L: 13.4188

Surface and Volume Properties
Accessible surface: 455.093	Positive charged surface: 345.576	Negative charged surface: 109.517	Volume: 224.625
Hydrophobic surface: 438.017	Hydrophilic surface: 17.076

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

MMs00111609
ASINEX-ZINC00294253