MMsINC Database Search


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MMsINC code: MMs03504361

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7382 kcal/mol

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

Topological Properties
Globularity: 0.347015	Sterimol/B1: 3.61061	Sterimol/B2: 3.65221	Sterimol/B3: 4.24516
Sterimol/B4: 4.68244	Sterimol/L: 10.44

Surface and Volume Properties
Accessible surface: 366.648	Positive charged surface: 299.358	Negative charged surface: 67.2904	Volume: 200
Hydrophobic surface: 258.327	Hydrophilic surface: 108.321

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:

MMs03504360
PUBCHEM-ZINC06031748