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VITASM-ZINC04699728

MMsINC code: MMs03958014

Type: Ionized
Formula: C₁₁H₂₂N+

SMILES:

[NH2+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.12397 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -1.82942	SlogP: 1.8503	Reactive groups: 0

Topological Properties
Globularity: 0.059555	Sterimol/B1: 2.60545	Sterimol/B2: 3.48295	Sterimol/B3: 3.9297
Sterimol/B4: 4.04255	Sterimol/L: 15.0745

Surface and Volume Properties
Accessible surface: 442.205	Positive charged surface: 367.19	Negative charged surface: 75.0151	Volume: 206.625
Hydrophobic surface: 373.257	Hydrophilic surface: 68.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03958013
VITASM-ZINC04699728