MMsINC Database Search


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MMsINC code: MMs00575029

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C(=O)N3CCN(CC3)CC#N)c2C)cc1

InChI:

InChI=1/C23H24N4O2/c1-17-20-15-19(29-16-18-5-3-2-4-6-18)7-8-21(20)25-22(17)23(28)27-13-11-26(10-9-24)12-14-27/h2-8,15,25H,10-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.784 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.27069	SlogP: 3.6031	Reactive groups: 0

Topological Properties
Globularity: 0.0617122	Sterimol/B1: 1.97149	Sterimol/B2: 3.43281	Sterimol/B3: 6.98439
Sterimol/B4: 7.77628	Sterimol/L: 20.3316

Surface and Volume Properties
Accessible surface: 692.036	Positive charged surface: 436.022	Negative charged surface: 251.739	Volume: 381.875
Hydrophobic surface: 540.682	Hydrophilic surface: 151.354

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.