MMsINC Database Search


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MMsINC code: MMs01858934

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(CC(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC(C)C)c1ccccc1

InChI:

InChI=1/C23H24N4O2/c1-15(2)13-27-23-19(12-17-10-9-16(3)11-20(17)24-23)22(26-27)25-21(28)14-29-18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.753 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -6.94995	SlogP: 4.83282	Reactive groups: 0

Topological Properties
Globularity: 0.0171201	Sterimol/B1: 3.06316	Sterimol/B2: 3.31533	Sterimol/B3: 3.46652
Sterimol/B4: 9.78436	Sterimol/L: 20.4899

Surface and Volume Properties
Accessible surface: 711.371	Positive charged surface: 440.536	Negative charged surface: 260.23	Volume: 384.375
Hydrophobic surface: 593.438	Hydrophilic surface: 117.933

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.