MMsINC Database Search


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MMsINC code: MMs00556205

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\C1=Nc2c(cccc2)C(=O)N1Cc1ccccc1)C

InChI:

InChI=1/C25H19N3O2/c1-27-22-14-8-6-11-18(22)20(24(27)29)15-23-26-21-13-7-5-12-19(21)25(30)28(23)16-17-9-3-2-4-10-17/h2-15H,16H2,1H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.48 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -6.38161	SlogP: 4.699	Reactive groups: 0

Topological Properties
Globularity: 0.0777588	Sterimol/B1: 2.452	Sterimol/B2: 2.99765	Sterimol/B3: 4.34009
Sterimol/B4: 10.7087	Sterimol/L: 15.051

Surface and Volume Properties
Accessible surface: 617.627	Positive charged surface: 361.68	Negative charged surface: 255.947	Volume: 379.125
Hydrophobic surface: 537.027	Hydrophilic surface: 80.6

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.