MMsINC Database Search


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MMsINC code: MMs00000467

Type: Tautomer
Formula: C₁₁H₁₆N+

SMILES:

[NH2+]1CCCC1Cc1ccccc1

InChI:

InChI=1/C11H15N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,11-12H,4,7-9H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1033 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.71484	SlogP: 0.95487	Reactive groups: 0

Topological Properties
Globularity: 0.148119	Sterimol/B1: 2.82189	Sterimol/B2: 3.35274	Sterimol/B3: 3.88254
Sterimol/B4: 3.93909	Sterimol/L: 12.2407

Surface and Volume Properties
Accessible surface: 386.278	Positive charged surface: 285.144	Negative charged surface: 101.134	Volume: 185.125
Hydrophobic surface: 350.313	Hydrophilic surface: 35.965

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:

MMs00000466
ACDBLOCKS-ZINC02382427