MMsINC Database Search


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MMsINC code: MMs03519846

Type: Ionized
Formula: C₁₁H₂₂N+

SMILES:

[NH3+]CC12CC(CC1)C(C)C2(C)C

InChI:

InChI=1/C11H21N/c1-8-9-4-5-11(6-9,7-12)10(8,2)3/h8-9H,4-7,12H2,1-3H3/p+1/t8-,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6191 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -3.07727	SlogP: 1.6907	Reactive groups: 0

Topological Properties
Globularity: 0.422356	Sterimol/B1: 2.61262	Sterimol/B2: 4.42949	Sterimol/B3: 4.44192
Sterimol/B4: 4.95877	Sterimol/L: 10.0939

Surface and Volume Properties
Accessible surface: 368.139	Positive charged surface: 299.404	Negative charged surface: 68.7349	Volume: 196.625
Hydrophobic surface: 258.09	Hydrophilic surface: 110.049

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:

MMs03519845
PUBCHEM-ZINC06066943