MMsINC Database Search


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MMsINC code: MMs00860953

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc(C)c(cc1N)C)-c1ccc(cc1)C)C

InChI:

InChI=1/C23H24N4O2/c1-13-6-8-16(9-7-13)21-20-19(25(4)23(29)26(5)22(20)28)12-27(21)18-11-15(3)14(2)10-17(18)24/h6-12H,24H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5356 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.42483	SlogP: 4.29356	Reactive groups: 0

Topological Properties
Globularity: 0.114865	Sterimol/B1: 2.25349	Sterimol/B2: 3.4438	Sterimol/B3: 4.84565
Sterimol/B4: 10.9096	Sterimol/L: 15.6014

Surface and Volume Properties
Accessible surface: 642.212	Positive charged surface: 456.563	Negative charged surface: 185.649	Volume: 383.375
Hydrophobic surface: 534.321	Hydrophilic surface: 107.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.