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CHEMBRIDGE-ZINC04987603

MMsINC code: MMs00820439

Type: Ionized
Formula: C₂₅H₄₂N₃O₂+3

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)C[NH+](CCC[NH+](C)C)CCC[NH+](C)C

InChI:

InChI=1/C25H39N3O2/c1-26(2)15-9-17-28(18-10-16-27(3)4)20-23-13-14-24(29-5)25(19-23)30-21-22-11-7-6-8-12-22/h6-8,11-14,19H,9-10,15-18,20-21H2,1-5H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.855 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.63 g/mol	logS: -3.25114	SlogP: 0.2611	Reactive groups: 0

Topological Properties
Globularity: 0.115307	Sterimol/B1: 2.02186	Sterimol/B2: 3.85667	Sterimol/B3: 5.29305
Sterimol/B4: 13.6469	Sterimol/L: 18.8111

Surface and Volume Properties
Accessible surface: 834.378	Positive charged surface: 700.467	Negative charged surface: 133.911	Volume: 466.5
Hydrophobic surface: 691.753	Hydrophilic surface: 142.625

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

MMs00820438
CHEMBRIDGE-ZINC04987603