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MMsINC code: MMs00557956

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O1CCN(CC1)CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1cccnc1

InChI:

InChI=1/C21H24N4O3/c26-20(18-6-2-1-3-7-18)24-19(15-17-5-4-8-22-16-17)21(27)23-9-10-25-11-13-28-14-12-25/h1-8,15-16H,9-14H2,(H,23,27)(H,24,26)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.974 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -2.97408	SlogP: 1.3009	Reactive groups: 0

Topological Properties
Globularity: 0.0362987	Sterimol/B1: 2.64757	Sterimol/B2: 3.14911	Sterimol/B3: 3.57898
Sterimol/B4: 9.81787	Sterimol/L: 18.4297

Surface and Volume Properties
Accessible surface: 671.563	Positive charged surface: 478.029	Negative charged surface: 193.534	Volume: 368.375
Hydrophobic surface: 572.181	Hydrophilic surface: 99.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00557957
CHEMBLOCK-ZINC04575683