MMsINC Database Search


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MMsINC code: MMs01176127

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(N(Cc1[nH]cnc1C)Cc1ccc(cc1)-c1ccccc1)c1ccncc1

InChI:

InChI=1/C24H22N4O/c1-18-23(27-17-26-18)16-28(24(29)22-11-13-25-14-12-22)15-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-14,17H,15-16H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.758 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -5.19959	SlogP: 5.15552	Reactive groups: 0

Topological Properties
Globularity: 0.0667017	Sterimol/B1: 2.44341	Sterimol/B2: 4.06645	Sterimol/B3: 4.95211
Sterimol/B4: 8.58496	Sterimol/L: 16.872

Surface and Volume Properties
Accessible surface: 638.48	Positive charged surface: 400.292	Negative charged surface: 228.755	Volume: 380.125
Hydrophobic surface: 552.008	Hydrophilic surface: 86.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.