MMsINC Database Search


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MMsINC code: MMs03506340

Type: Ionized
Formula: C₁₁H₁₈N+

SMILES:

[NH2+](C(CCc1ccccc1)C)C

InChI:

InChI=1/C11H17N/c1-10(12-2)8-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5978 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.69144	SlogP: 1.20087	Reactive groups: 0

Topological Properties
Globularity: 0.0916778	Sterimol/B1: 2.47717	Sterimol/B2: 2.48433	Sterimol/B3: 4.20717
Sterimol/B4: 4.96025	Sterimol/L: 13.231

Surface and Volume Properties
Accessible surface: 414.586	Positive charged surface: 303.371	Negative charged surface: 111.215	Volume: 195.75
Hydrophobic surface: 347.736	Hydrophilic surface: 66.85

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

search links for this molecule:

Parent related molecule:

MMs03506339
PUBCHEM-ZINC06036494