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CHEMBRIDGE-ZINC04701121

MMsINC code: MMs00778039

Type: Ionized
Formula: C₂₅H₂₈N₃O+

SMILES:

O=C(Nc1cccnc1)c1ccc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C25H27N3O/c29-25(27-24-7-4-14-26-18-24)23-10-8-22(9-11-23)19-28-15-12-21(13-16-28)17-20-5-2-1-3-6-20/h1-11,14,18,21H,12-13,15-17,19H2,(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9081 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.519 g/mol	logS: -4.71532	SlogP: 3.63787	Reactive groups: 0

Topological Properties
Globularity: 0.0629647	Sterimol/B1: 2.98866	Sterimol/B2: 3.21943	Sterimol/B3: 4.97365
Sterimol/B4: 8.26111	Sterimol/L: 21.0695

Surface and Volume Properties
Accessible surface: 712.465	Positive charged surface: 492.162	Negative charged surface: 220.303	Volume: 406
Hydrophobic surface: 633.901	Hydrophilic surface: 78.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00778038
CHEMBRIDGE-ZINC04701121