MMsINC Database Search


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MMsINC code: MMs03614831

Type: Ionized
Formula: C₁₂H₂₁N₂+

SMILES:

[NH2+](Cc1cc(ccc1)C)CCN(C)C

InChI:

InChI=1/C12H20N2/c1-11-5-4-6-12(9-11)10-13-7-8-14(2)3/h4-6,9,13H,7-8,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0699 kcal/mol

Physical Properties
Molecular Weight: 193.314 g/mol	logS: -1.4728	SlogP: 0.88642	Reactive groups: 0

Topological Properties
Globularity: 0.0609986	Sterimol/B1: 2.37682	Sterimol/B2: 3.31342	Sterimol/B3: 3.39555
Sterimol/B4: 5.94595	Sterimol/L: 14.4302

Surface and Volume Properties
Accessible surface: 473.754	Positive charged surface: 382.295	Negative charged surface: 91.4592	Volume: 226
Hydrophobic surface: 439.994	Hydrophilic surface: 33.76

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03614830
PUBCHEM-ZINC06207097