MMsINC Database Search


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MMsINC code: MMs03320115

Type: Ionized
Formula: C₂₃H₃₂N₂+2

SMILES:

[NH+](CCCC1[NH+](CC2c3c1cccc3CCc1c2cccc1)C)(C)C

InChI:

InChI=1/C23H30N2/c1-24(2)15-7-12-22-20-11-6-9-18-14-13-17-8-4-5-10-19(17)21(23(18)20)16-25(22)3/h4-6,8-11,21-22H,7,12-16H2,1-3H3/p+2/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.387 kcal/mol

Physical Properties
Molecular Weight: 336.523 g/mol	logS: -4.18111	SlogP: 1.50664	Reactive groups: 0

Topological Properties
Globularity: 0.137899	Sterimol/B1: 2.01753	Sterimol/B2: 3.28843	Sterimol/B3: 5.26959
Sterimol/B4: 8.59481	Sterimol/L: 17.0007

Surface and Volume Properties
Accessible surface: 622.991	Positive charged surface: 488.347	Negative charged surface: 134.644	Volume: 375.375
Hydrophobic surface: 540.252	Hydrophilic surface: 82.739

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

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:

MMs03320114
PUBCHEM-ZINC05599962