MMsINC Database Search


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MMsINC code: MMs01070960

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(N1CCc2c1cccc2)c1c(nn(c1-n1cccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C24H22N4O/c1-17-8-7-10-20(16-17)28-23(26-13-5-6-14-26)22(18(2)25-28)24(29)27-15-12-19-9-3-4-11-21(19)27/h3-11,13-14,16H,12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.801 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -4.84632	SlogP: 4.48271	Reactive groups: 0

Topological Properties
Globularity: 0.225466	Sterimol/B1: 2.36328	Sterimol/B2: 4.28447	Sterimol/B3: 6.15806
Sterimol/B4: 8.54402	Sterimol/L: 15.437

Surface and Volume Properties
Accessible surface: 630.006	Positive charged surface: 374.135	Negative charged surface: 255.871	Volume: 379.125
Hydrophobic surface: 582.269	Hydrophilic surface: 47.737

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: 1

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Ions/Tautomers related molecules: no related molecules available.