MMsINC Database Search


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MMsINC code: MMs02128612

Type: Ionized
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+]1CCN(CC1C)Cc1ccccc1

InChI:

InChI=1/C12H18N2/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.745 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.47493	SlogP: 0.7205	Reactive groups: 0

Topological Properties
Globularity: 0.130221	Sterimol/B1: 2.66104	Sterimol/B2: 3.85316	Sterimol/B3: 3.87264
Sterimol/B4: 5.27621	Sterimol/L: 13.6212

Surface and Volume Properties
Accessible surface: 430.677	Positive charged surface: 328.833	Negative charged surface: 101.844	Volume: 215.5
Hydrophobic surface: 366.506	Hydrophilic surface: 64.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02128610
MAYBRIDGE-ZINC00079058