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ENAMINE-ZINC06581234

MMsINC code: MMs01676881

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

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

InChI:

InChI=1/C21H24N4O2/c1-3-25(14-20(26)22-15(2)16-9-5-4-6-10-16)13-19-23-18-12-8-7-11-17(18)21(27)24-19/h4-12,15H,3,13-14H2,1-2H3,(H,22,26)(H,23,24,27)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2759 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.65984	SlogP: 1.3377	Reactive groups: 0

Topological Properties
Globularity: 0.0849548	Sterimol/B1: 2.50684	Sterimol/B2: 3.43357	Sterimol/B3: 6.22241
Sterimol/B4: 6.53605	Sterimol/L: 19.2314

Surface and Volume Properties
Accessible surface: 661.89	Positive charged surface: 427.033	Negative charged surface: 234.857	Volume: 367.5
Hydrophobic surface: 508.794	Hydrophilic surface: 153.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01676880
ENAMINE-ZINC06581234