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CHEMDIV-ZINC04101373

MMsINC code: MMs00926179

Type: Ionized
Formula: C₂₅H₃₂N₅O₂+

SMILES:

o1nc(nc1CCC(=O)NCCN1CC[NH+](CC1)Cc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H31N5O2/c1-20-7-9-22(10-8-20)25-27-24(32-28-25)12-11-23(31)26-13-14-29-15-17-30(18-16-29)19-21-5-3-2-4-6-21/h2-10H,11-19H2,1H3,(H,26,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2001 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 434.564 g/mol	logS: -5.4353	SlogP: 1.76089	Reactive groups: 0

Topological Properties
Globularity: 0.0361257	Sterimol/B1: 3.62332	Sterimol/B2: 4.03957	Sterimol/B3: 5.20636
Sterimol/B4: 5.48747	Sterimol/L: 26.1429

Surface and Volume Properties
Accessible surface: 809.441	Positive charged surface: 560.826	Negative charged surface: 248.616	Volume: 443.25
Hydrophobic surface: 687.718	Hydrophilic surface: 121.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00926178
CHEMDIV-ZINC04101373