MMsINC Database Search


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MMsINC code: MMs01071486

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1ccc(cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H22N4O2/c1-15-6-9-18(10-7-15)25-21(28)14-26-22-20(5-4-12-24-22)23(29)27(26)19-11-8-16(2)17(3)13-19/h4-13H,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.195 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.67142	SlogP: 4.02736	Reactive groups: 0

Topological Properties
Globularity: 0.142639	Sterimol/B1: 3.31165	Sterimol/B2: 5.02012	Sterimol/B3: 5.11633
Sterimol/B4: 9.49659	Sterimol/L: 14.8583

Surface and Volume Properties
Accessible surface: 673.253	Positive charged surface: 416.839	Negative charged surface: 256.413	Volume: 376.375
Hydrophobic surface: 585.608	Hydrophilic surface: 87.645

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.