MMsINC Database Search


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MMsINC code: MMs00751857

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C/c1cc(n(c1C)-c1ncccc1)C

InChI:

InChI=1/C21H18N4O2/c1-14-12-16(15(2)24(14)19-10-6-7-11-22-19)13-18-20(26)25(21(27)23-18)17-8-4-3-5-9-17/h3-13H,1-2H3,(H,23,27)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.99 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.03861	SlogP: 3.58644	Reactive groups: 0

Topological Properties
Globularity: 0.0140152	Sterimol/B1: 2.06637	Sterimol/B2: 2.25761	Sterimol/B3: 3.70825
Sterimol/B4: 6.98738	Sterimol/L: 20.157

Surface and Volume Properties
Accessible surface: 608.958	Positive charged surface: 343.623	Negative charged surface: 265.335	Volume: 343
Hydrophobic surface: 504.659	Hydrophilic surface: 104.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.