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PUBCHEM-ZINC03640385

MMsINC code: MMs03031000

Type: Ionized
Formula: C₉H₁₈N+

SMILES:

[NH+](CC1CCC=CC1)(C)C

InChI:

InChI=1/C9H17N/c1-10(2)8-9-6-4-3-5-7-9/h3-4,9H,5-8H2,1-2H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.195 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 140.25 g/mol	logS: -0.47409	SlogP: 0.4872	Reactive groups: 0

Topological Properties
Globularity: 0.164156	Sterimol/B1: 2.55577	Sterimol/B2: 3.52702	Sterimol/B3: 4.16375
Sterimol/B4: 4.19419	Sterimol/L: 11.286

Surface and Volume Properties
Accessible surface: 362.74	Positive charged surface: 314.407	Negative charged surface: 48.3335	Volume: 173.25
Hydrophobic surface: 280.799	Hydrophilic surface: 81.941

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

MMs03030999
PUBCHEM-ZINC03640385