MMsINC Database Search


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MMsINC code: MMs00401379

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

O1c2c(C3N(N=C(C3)c3cc4c(cc3)cccc4)C1c1ccncc1)cccc2

InChI:

InChI=1/C25H19N3O/c1-2-6-19-15-20(10-9-17(19)5-1)22-16-23-21-7-3-4-8-24(21)29-25(28(23)27-22)18-11-13-26-14-12-18/h1-15,23,25H,16H2/t23-,25+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.492 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -5.82368	SlogP: 5.6681	Reactive groups: 0

Topological Properties
Globularity: 0.0789211	Sterimol/B1: 3.68166	Sterimol/B2: 4.39464	Sterimol/B3: 5.06193
Sterimol/B4: 6.3211	Sterimol/L: 17.7532

Surface and Volume Properties
Accessible surface: 638.725	Positive charged surface: 390.77	Negative charged surface: 236.884	Volume: 367.75
Hydrophobic surface: 597.113	Hydrophilic surface: 41.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.