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VITASM-ZINC04699728

MMsINC code: MMs03958013

Type: Neutral
Formula: C₁₁H₂₁N

SMILES:

N(CCC=1CCCCC=1)CCC

InChI:

InChI=1/C11H21N/c1-2-9-12-10-8-11-6-4-3-5-7-11/h6,12H,2-5,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.5342 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.296 g/mol	logS: -1.85381	SlogP: 2.8765	Reactive groups: 0

Topological Properties
Globularity: 0.0669039	Sterimol/B1: 2.63624	Sterimol/B2: 3.4236	Sterimol/B3: 3.93389
Sterimol/B4: 4.11444	Sterimol/L: 14.8139

Surface and Volume Properties
Accessible surface: 433.016	Positive charged surface: 349.543	Negative charged surface: 83.4729	Volume: 202.75
Hydrophobic surface: 379.892	Hydrophilic surface: 53.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03958014
VITASM-ZINC04699728