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MMsINC code: MMs01192321

Type: Ionized
Formula: C₂₅H₃₄N₃O₂+

SMILES:

O(CC)c1c2cc(n(c2ccc1)CCC)C(=O)N(Cc1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C25H33N3O2/c1-5-15-28-22-13-10-14-24(30-6-2)21(22)18-23(28)25(29)27(17-16-26(3)4)19-20-11-8-7-9-12-20/h7-14,18H,5-6,15-17,19H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8105 kcal/mol

Physical Properties
Molecular Weight: 408.566 g/mol	logS: -4.30982	SlogP: 3.7697	Reactive groups: 0

Topological Properties
Globularity: 0.128049	Sterimol/B1: 2.53138	Sterimol/B2: 3.75783	Sterimol/B3: 5.5097
Sterimol/B4: 8.974	Sterimol/L: 17.7462

Surface and Volume Properties
Accessible surface: 680.053	Positive charged surface: 487.183	Negative charged surface: 189.992	Volume: 438.875
Hydrophobic surface: 570.14	Hydrophilic surface: 109.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs01192320
COMGENEX-ZINC06713252