MMsINC Database Search


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MMsINC code: MMs00351270

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2ccc(N(C)C)cc2)ccc1

InChI:

InChI=1/C25H23N3O2/c1-27(2)19-14-11-18(12-15-19)13-16-24-26-23-10-5-4-9-22(23)25(29)28(24)20-7-6-8-21(17-20)30-3/h4-17H,1-3H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.552 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.16083	SlogP: 5.165	Reactive groups: 0

Topological Properties
Globularity: 0.0457178	Sterimol/B1: 3.64739	Sterimol/B2: 4.24673	Sterimol/B3: 4.46928
Sterimol/B4: 9.78054	Sterimol/L: 18.2348

Surface and Volume Properties
Accessible surface: 693.535	Positive charged surface: 465.125	Negative charged surface: 228.41	Volume: 398.375
Hydrophobic surface: 642.633	Hydrophilic surface: 50.902

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.