MMsINC Database Search


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MMsINC code: MMs03580090

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O=C(Nc1n(nc(c1)-c1ccc(cc1)C)-c1ccccc1)\C=C/c1ccccc1

InChI:

InChI=1/C25H21N3O/c1-19-12-15-21(16-13-19)23-18-24(28(27-23)22-10-6-3-7-11-22)26-25(29)17-14-20-8-4-2-5-9-20/h2-18H,1H3,(H,26,29)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.483 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -7.19496	SlogP: 5.49962	Reactive groups: 0

Topological Properties
Globularity: 0.0414875	Sterimol/B1: 3.11655	Sterimol/B2: 3.65351	Sterimol/B3: 7.31845
Sterimol/B4: 8.7898	Sterimol/L: 15.5345

Surface and Volume Properties
Accessible surface: 683.966	Positive charged surface: 367.816	Negative charged surface: 316.15	Volume: 382.75
Hydrophobic surface: 651.187	Hydrophilic surface: 32.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.