MMsINC Database Search


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MMsINC code: MMs03926778

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

N(CCc1ccccc1)(CC)CC

InChI:

InChI=1/C12H19N/c1-3-13(4-2)11-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1105 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -1.97222	SlogP: 2.57087	Reactive groups: 0

Topological Properties
Globularity: 0.0859558	Sterimol/B1: 2.16653	Sterimol/B2: 2.9911	Sterimol/B3: 3.46282
Sterimol/B4: 6.36886	Sterimol/L: 12.9707

Surface and Volume Properties
Accessible surface: 430.198	Positive charged surface: 294.503	Negative charged surface: 135.694	Volume: 208.875
Hydrophobic surface: 384.237	Hydrophilic surface: 45.961

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03926779
SIAL-ZINC05019628