MMsINC Database Search


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MMsINC code: MMs00677860

Type: Tautomer
Formula: C₂₀H₃₄N₂+2

SMILES:

[NH+]1(CC(CCC1)C)C1CC[NH+](CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C20H32N2/c1-3-18-6-8-19(9-7-18)16-21-13-10-20(11-14-21)22-12-4-5-17(2)15-22/h6-9,17,20H,3-5,10-16H2,1-2H3/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2983 kcal/mol

Physical Properties
Molecular Weight: 302.506 g/mol	logS: -3.60288	SlogP: 1.37747	Reactive groups: 0

Topological Properties
Globularity: 0.0562025	Sterimol/B1: 3.26349	Sterimol/B2: 4.01884	Sterimol/B3: 4.39387
Sterimol/B4: 5.96277	Sterimol/L: 18.5606

Surface and Volume Properties
Accessible surface: 614.986	Positive charged surface: 491.69	Negative charged surface: 123.296	Volume: 347.75
Hydrophobic surface: 542.086	Hydrophilic surface: 72.9

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:

MMs00677859
CHEMBRIDGE-ZINC01165967