MMsINC Database Search


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MMsINC code: MMs00691913

Type: Tautomer
Formula: C₂₀H₃₄N₂+2

SMILES:

[NH+]1(CCC(CC1)Cc1ccccc1)C1CC[NH+](CC1)CCC

InChI:

InChI=1/C20H32N2/c1-2-12-21-13-10-20(11-14-21)22-15-8-19(9-16-22)17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2266 kcal/mol

Physical Properties
Molecular Weight: 302.506 g/mol	logS: -3.19043	SlogP: 0.98127	Reactive groups: 0

Topological Properties
Globularity: 0.0580888	Sterimol/B1: 3.25697	Sterimol/B2: 3.80041	Sterimol/B3: 3.93087
Sterimol/B4: 5.16428	Sterimol/L: 19.4625

Surface and Volume Properties
Accessible surface: 617.204	Positive charged surface: 485.608	Negative charged surface: 131.596	Volume: 349.375
Hydrophobic surface: 558.337	Hydrophilic surface: 58.867

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

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Parent related molecule:

MMs00691912
CHEMBRIDGE-ZINC01229403