MMsINC Database Search


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MMsINC code: MMs00856499

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NCc1cn(nc1)CC)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C24H24N4O/c1-4-28-15-18(14-26-28)13-25-24(29)21-12-23(19-10-9-16(2)17(3)11-19)27-22-8-6-5-7-20(21)22/h5-12,14-15H,4,13H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3155 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.88773	SlogP: 5.19784	Reactive groups: 0

Topological Properties
Globularity: 0.0268217	Sterimol/B1: 3.00785	Sterimol/B2: 4.32438	Sterimol/B3: 4.94025
Sterimol/B4: 10.167	Sterimol/L: 17.3468

Surface and Volume Properties
Accessible surface: 702.621	Positive charged surface: 438.604	Negative charged surface: 253.437	Volume: 387.5
Hydrophobic surface: 594.309	Hydrophilic surface: 108.312

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.