MMsINC Database Search


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MMsINC code: MMs02995014

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

n1c(cc(cc1CC)CC)CC

InChI:

InChI=1/C11H17N/c1-4-9-7-10(5-2)12-11(6-3)8-9/h7-8H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4772 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -2.1462	SlogP: 2.76871	Reactive groups: 0

Topological Properties
Globularity: 0.129467	Sterimol/B1: 2.37544	Sterimol/B2: 3.58007	Sterimol/B3: 4.5805
Sterimol/B4: 5.45506	Sterimol/L: 11.0692

Surface and Volume Properties
Accessible surface: 415.672	Positive charged surface: 296.773	Negative charged surface: 118.899	Volume: 194.25
Hydrophobic surface: 344.957	Hydrophilic surface: 70.715

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: no related molecules available.