MMsINC Database Search


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MMsINC code: MMs00010159

Type: Neutral
Formula: C₉H₁₃N

SMILES:

N(CC)c1cc(ccc1)C

InChI:

InChI=1/C9H13N/c1-3-10-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4812 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.98247	SlogP: 2.42682	Reactive groups: 0

Topological Properties
Globularity: 0.0271579	Sterimol/B1: 2.37531	Sterimol/B2: 2.51148	Sterimol/B3: 2.99346
Sterimol/B4: 5.06196	Sterimol/L: 11.9933

Surface and Volume Properties
Accessible surface: 355.806	Positive charged surface: 239.039	Negative charged surface: 116.767	Volume: 158.75
Hydrophobic surface: 311.744	Hydrophilic surface: 44.062

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.