MMsINC Database Search


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MMsINC code: MMs00820001

Type: Tautomer
Formula: C₁₉H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C1CCC(CC1)CC

InChI:

InChI=1/C19H30N2/c1-2-17-8-10-19(11-9-17)21-14-12-20(13-15-21)16-18-6-4-3-5-7-18/h3-7,17,19H,2,8-16H2,1H3/p+2/t17-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.114 kcal/mol

Physical Properties
Molecular Weight: 288.479 g/mol	logS: -3.75586	SlogP: 1.2052	Reactive groups: 0

Topological Properties
Globularity: 0.0518636	Sterimol/B1: 3.50068	Sterimol/B2: 4.15993	Sterimol/B3: 4.1704
Sterimol/B4: 4.30545	Sterimol/L: 18.9014

Surface and Volume Properties
Accessible surface: 586.905	Positive charged surface: 466.82	Negative charged surface: 120.086	Volume: 330
Hydrophobic surface: 529.465	Hydrophilic surface: 57.44

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

MMs00820000
CHEMBRIDGE-ZINC04986353