MMsINC Database Search


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MMsINC code: MMs02309118

Type: Tautomer
Formula: C₁₉H₂₆N₂+2

SMILES:

[NH2+](C(c1ccccc1)c1ccccc1)C1CCC[NH+](C1)C

InChI:

InChI=1/C19H24N2/c1-21-14-8-13-18(15-21)20-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-20H,8,13-15H2,1H3/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5632 kcal/mol

Physical Properties
Molecular Weight: 282.431 g/mol	logS: -3.29477	SlogP: 1.112	Reactive groups: 0

Topological Properties
Globularity: 0.146788	Sterimol/B1: 3.74253	Sterimol/B2: 4.02288	Sterimol/B3: 5.38728
Sterimol/B4: 6.07492	Sterimol/L: 14.5969

Surface and Volume Properties
Accessible surface: 552.023	Positive charged surface: 400.281	Negative charged surface: 151.742	Volume: 317.625
Hydrophobic surface: 501.802	Hydrophilic surface: 50.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02309117
NCID-ZINC01673171