MMsINC Database Search


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MMsINC code: MMs01070962

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1c(nn(c1-n1cccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C25H24N4O/c1-18-8-7-11-22(16-18)29-24(27-13-5-6-14-27)23(19(2)26-29)25(30)28-15-12-20-9-3-4-10-21(20)17-28/h3-11,13-14,16H,12,15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.825 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -4.79036	SlogP: 4.74471	Reactive groups: 0

Topological Properties
Globularity: 0.134552	Sterimol/B1: 2.22744	Sterimol/B2: 3.82802	Sterimol/B3: 5.82117
Sterimol/B4: 9.53068	Sterimol/L: 16.5211

Surface and Volume Properties
Accessible surface: 664.69	Positive charged surface: 394.305	Negative charged surface: 270.385	Volume: 395.5
Hydrophobic surface: 616.385	Hydrophilic surface: 48.305

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.