MMsINC Database Search


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MMsINC code: MMs03211182

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

Nc1ccc(cc1)C(CCC)C

InChI:

InChI=1/C11H17N/c1-3-4-9(2)10-5-7-11(12)8-6-10/h5-9H,3-4,12H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4197 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -3.64056	SlogP: 3.1724	Reactive groups: 0

Topological Properties
Globularity: 0.135176	Sterimol/B1: 2.2466	Sterimol/B2: 2.50806	Sterimol/B3: 4.31856
Sterimol/B4: 4.79842	Sterimol/L: 13.1611

Surface and Volume Properties
Accessible surface: 401.509	Positive charged surface: 279.185	Negative charged surface: 122.324	Volume: 190.875
Hydrophobic surface: 296.804	Hydrophilic surface: 104.705

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