MMsINC Database Search


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MMsINC code: MMs03159042

Type: Ionized
Formula: C₁₁H₁₈N+

SMILES:

[NH2+](C(C)c1ccccc1)CCC

InChI:

InChI=1/C11H17N/c1-3-9-12-10(2)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6619 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.95718	SlogP: 1.8165	Reactive groups: 0

Topological Properties
Globularity: 0.128239	Sterimol/B1: 2.73673	Sterimol/B2: 3.51079	Sterimol/B3: 3.7162
Sterimol/B4: 4.86023	Sterimol/L: 13.2725

Surface and Volume Properties
Accessible surface: 417.301	Positive charged surface: 289.652	Negative charged surface: 127.649	Volume: 196.75
Hydrophobic surface: 358.019	Hydrophilic surface: 59.282

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:

MMs03159041
PUBCHEM-ZINC04698877