MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03377788

Type: Ionized
Formula: C₉H₁₈N+

SMILES:

[NH2+](C)C1(C2CC(C1)CC2)C

InChI:

InChI=1/C9H17N/c1-9(10-2)6-7-3-4-8(9)5-7/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.138 kcal/mol

Physical Properties
Molecular Weight: 140.25 g/mol	logS: -1.23117	SlogP: 0.7583	Reactive groups: 0

Topological Properties
Globularity: 0.298987	Sterimol/B1: 2.05138	Sterimol/B2: 3.41956	Sterimol/B3: 3.74132
Sterimol/B4: 5.40737	Sterimol/L: 10.0677

Surface and Volume Properties
Accessible surface: 338.151	Positive charged surface: 285.298	Negative charged surface: 52.8534	Volume: 164.125
Hydrophobic surface: 279.869	Hydrophilic surface: 58.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03377787
PUBCHEM-ZINC05764300