MMsINC Database Search


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MMsINC code: MMs03211218

Type: Neutral
Formula: C₁₀H₁₅N

SMILES:

n1cc(ccc1CCC)CC

InChI:

InChI=1/C10H15N/c1-3-5-10-7-6-9(4-2)8-11-10/h6-8H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6278 kcal/mol

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -1.83281	SlogP: 2.59644	Reactive groups: 0

Topological Properties
Globularity: 0.0556368	Sterimol/B1: 2.85053	Sterimol/B2: 3.11809	Sterimol/B3: 3.30649
Sterimol/B4: 4.15036	Sterimol/L: 13.3042

Surface and Volume Properties
Accessible surface: 387.054	Positive charged surface: 280.466	Negative charged surface: 106.588	Volume: 175.25
Hydrophobic surface: 333.259	Hydrophilic surface: 53.795

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.