MMsINC Database Search


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MMsINC code: MMs03542240

Type: Neutral
Formula: C₁₄H₂₃N

SMILES:

NCCCCCCCCc1ccccc1

InChI:

InChI=1/C14H23N/c15-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,1-4,6,9-10,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4124 kcal/mol

Physical Properties
Molecular Weight: 205.345 g/mol	logS: -3.88914	SlogP: 3.52837	Reactive groups: 0

Topological Properties
Globularity: 0.0426189	Sterimol/B1: 2.097	Sterimol/B2: 3.60365	Sterimol/B3: 3.70009
Sterimol/B4: 4.21846	Sterimol/L: 18.1317

Surface and Volume Properties
Accessible surface: 511.055	Positive charged surface: 382.792	Negative charged surface: 128.263	Volume: 243.75
Hydrophobic surface: 443.744	Hydrophilic surface: 67.311

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

MMs03542241
PUBCHEM-ZINC06096143