MMsINC Database Search


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MMsINC code: MMs00896627

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)C(C(=O)Nc2ccc(cc2)C(C)C)C)C(=C1)C

InChI:

InChI=1/C23H24N4O2/c1-14(2)17-9-11-18(12-10-17)24-23(29)16(4)27-20-8-6-5-7-19(20)22-25-21(28)13-15(3)26(22)27/h5-14,16H,1-4H3,(H,24,29)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.681 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -6.4139	SlogP: 4.0648	Reactive groups: 0

Topological Properties
Globularity: 0.129889	Sterimol/B1: 2.45357	Sterimol/B2: 4.6772	Sterimol/B3: 4.84895
Sterimol/B4: 9.53115	Sterimol/L: 17.1258

Surface and Volume Properties
Accessible surface: 662.656	Positive charged surface: 381.919	Negative charged surface: 280.737	Volume: 378.125
Hydrophobic surface: 502.762	Hydrophilic surface: 159.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.