MMsINC Database Search


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MMsINC code: MMs00022407

Type: Neutral
Formula: C₉H₁₃N

SMILES:

N(C(C)C)c1ccccc1

InChI:

InChI=1/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6711 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.83576	SlogP: 2.5069	Reactive groups: 0

Topological Properties
Globularity: 0.0985256	Sterimol/B1: 2.39838	Sterimol/B2: 3.24975	Sterimol/B3: 4.02247
Sterimol/B4: 4.39132	Sterimol/L: 11.0957

Surface and Volume Properties
Accessible surface: 348.125	Positive charged surface: 223.31	Negative charged surface: 124.816	Volume: 157.625
Hydrophobic surface: 292.831	Hydrophilic surface: 55.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.