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ENAMINE-ZINC05902021

MMsINC code: MMs01644929

Type: Ionized
Formula: C₂₅H₂₅N₄O₂+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH+](CC(=O)Nc1ccccc1-c1ccccc1)CC

InChI:

InChI=1/C25H24N4O2/c1-2-29(16-23-26-22-15-9-7-13-20(22)25(31)28-23)17-24(30)27-21-14-8-6-12-19(21)18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H,27,30)(H,26,28,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0624 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.501 g/mol	logS: -6.81497	SlogP: 2.6705	Reactive groups: 0

Topological Properties
Globularity: 0.0922979	Sterimol/B1: 1.969	Sterimol/B2: 2.40432	Sterimol/B3: 7.00875
Sterimol/B4: 8.96779	Sterimol/L: 18.647

Surface and Volume Properties
Accessible surface: 727.782	Positive charged surface: 448.223	Negative charged surface: 278.631	Volume: 415.75
Hydrophobic surface: 597.993	Hydrophilic surface: 129.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01644928
ENAMINE-ZINC05902021