MMsINC Database Search


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MMsINC code: MMs02739569

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

O1c2c(-c3nc(nc(NC(=O)C)c3C1=O)-c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C21H18N4O3/c1-12(26)22-20-17-18(15-6-4-5-7-16(15)28-21(17)27)23-19(24-20)13-8-10-14(11-9-13)25(2)3/h4-11H,1-3H3,(H,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.715 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -6.697	SlogP: 3.3676	Reactive groups: 0

Topological Properties
Globularity: 0.00817489	Sterimol/B1: 2.10925	Sterimol/B2: 2.43005	Sterimol/B3: 2.50712
Sterimol/B4: 12.0672	Sterimol/L: 16.8163

Surface and Volume Properties
Accessible surface: 617.587	Positive charged surface: 391.623	Negative charged surface: 216.264	Volume: 347.25
Hydrophobic surface: 493.039	Hydrophilic surface: 124.548

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: no related molecules available.