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MMsINC code: MMs01159424

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)NCCN(C)C)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2163 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.18129	SlogP: 2.8393	Reactive groups: 0

Topological Properties
Globularity: 0.0340878	Sterimol/B1: 2.45756	Sterimol/B2: 3.85343	Sterimol/B3: 7.75486
Sterimol/B4: 9.02429	Sterimol/L: 16.3493

Surface and Volume Properties
Accessible surface: 673.889	Positive charged surface: 480.862	Negative charged surface: 193.027	Volume: 366.5
Hydrophobic surface: 610.173	Hydrophilic surface: 63.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01159425
COMGENEX-ZINC04779944