MMsINC Database Search


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MMsINC code: MMs00231212

Type: Neutral
Formula: C₂₃H₁₆N₄O₃

SMILES:

O=C1N(C(=Nc2c1cccc2)CN1C(=O)c2c(cccc2)C1=O)c1nc(ccc1)C

InChI:

InChI=1/C23H16N4O3/c1-14-7-6-12-19(24-14)27-20(25-18-11-5-4-10-17(18)23(27)30)13-26-21(28)15-8-2-3-9-16(15)22(26)29/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9755 kcal/mol

Physical Properties
Molecular Weight: 396.406 g/mol	logS: -5.62002	SlogP: 3.37662	Reactive groups: 0

Topological Properties
Globularity: 0.133717	Sterimol/B1: 2.32341	Sterimol/B2: 2.35276	Sterimol/B3: 6.08171
Sterimol/B4: 10.3562	Sterimol/L: 15.5927

Surface and Volume Properties
Accessible surface: 637.914	Positive charged surface: 345.042	Negative charged surface: 292.872	Volume: 362.375
Hydrophobic surface: 518.928	Hydrophilic surface: 118.986

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.