MMsINC Database Search


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MMsINC code: MMs03052215

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O(Cc1ccccc1)c1ccc(-n2nc(c3CCNc23)-c2ccncc2)cc1

InChI:

InChI=1/C23H20N4O/c1-2-4-17(5-3-1)16-28-20-8-6-19(7-9-20)27-23-21(12-15-25-23)22(26-27)18-10-13-24-14-11-18/h1-11,13-14,25H,12,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.487 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -4.7857	SlogP: 4.74767	Reactive groups: 0

Topological Properties
Globularity: 0.0292477	Sterimol/B1: 3.13504	Sterimol/B2: 3.49204	Sterimol/B3: 4.87505
Sterimol/B4: 6.36067	Sterimol/L: 21.0695

Surface and Volume Properties
Accessible surface: 673.834	Positive charged surface: 442.428	Negative charged surface: 231.405	Volume: 364.25
Hydrophobic surface: 595.547	Hydrophilic surface: 78.287

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.