MMsINC Database Search


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MMsINC code: MMs01158192

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(C=C(C=C2)C)c1Nc1c(cccc1C)C

InChI:

InChI=1/C23H21N3O2/c1-14-7-10-20-24-22(17-8-9-18-19(11-17)28-13-27-18)23(26(20)12-14)25-21-15(2)5-4-6-16(21)3/h4-12,25H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.962 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.23547	SlogP: 5.52684	Reactive groups: 0

Topological Properties
Globularity: 0.136428	Sterimol/B1: 3.97198	Sterimol/B2: 4.0602	Sterimol/B3: 4.98581
Sterimol/B4: 6.98038	Sterimol/L: 16.1065

Surface and Volume Properties
Accessible surface: 609.125	Positive charged surface: 378.748	Negative charged surface: 230.376	Volume: 361.125
Hydrophobic surface: 537.207	Hydrophilic surface: 71.918

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.