MMsINC Database Search


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MMsINC code: MMs02857966

Type: Neutral
Formula: C₁₃H₂₁N

SMILES:

N(C(C(C)C)C)CCc1ccccc1

InChI:

InChI=1/C13H21N/c1-11(2)12(3)14-10-9-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5716 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -2.24481	SlogP: 2.86317	Reactive groups: 0

Topological Properties
Globularity: 0.0855921	Sterimol/B1: 2.44578	Sterimol/B2: 3.28445	Sterimol/B3: 4.06609
Sterimol/B4: 4.65341	Sterimol/L: 14.5758

Surface and Volume Properties
Accessible surface: 453.736	Positive charged surface: 302.608	Negative charged surface: 151.128	Volume: 227.875
Hydrophobic surface: 387.455	Hydrophilic surface: 66.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02857967
PUBCHEM-ZINC02027692