MMsINC Database Search


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MMsINC code: MMs00759828

Type: Tautomer
Formula: C₂₆H₃₂N₂+2

SMILES:

[NH2+](C(c1ccccc1)c1ccccc1)C1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C26H30N2/c1-4-10-22(11-5-1)16-19-28-20-17-25(18-21-28)27-26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25-27H,16-21H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6775 kcal/mol

Physical Properties
Molecular Weight: 372.556 g/mol	logS: -5.12414	SlogP: 2.72487	Reactive groups: 0

Topological Properties
Globularity: 0.0757049	Sterimol/B1: 4.06974	Sterimol/B2: 4.2604	Sterimol/B3: 4.84119
Sterimol/B4: 6.37681	Sterimol/L: 20.3251

Surface and Volume Properties
Accessible surface: 710.133	Positive charged surface: 464.18	Negative charged surface: 245.952	Volume: 417.5
Hydrophobic surface: 677.916	Hydrophilic surface: 32.217

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:

MMs00759827
CHEMBRIDGE-ZINC04022838