MMsINC Database Search


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MMsINC code: MMs03462833

Type: Neutral
Formula: C₁₃H₂₁N

SMILES:

N(Cc1ccccc1)CCCC(C)C

InChI:

InChI=1/C13H21N/c1-12(2)7-6-10-14-11-13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4696 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -3.20002	SlogP: 3.4788	Reactive groups: 0

Topological Properties
Globularity: 0.0593674	Sterimol/B1: 2.98695	Sterimol/B2: 3.19454	Sterimol/B3: 3.53863
Sterimol/B4: 4.28302	Sterimol/L: 15.7836

Surface and Volume Properties
Accessible surface: 468.885	Positive charged surface: 333.31	Negative charged surface: 135.575	Volume: 228.5
Hydrophobic surface: 407.597	Hydrophilic surface: 61.288

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

MMs03462834
PUBCHEM-ZINC05962579