MMsINC Database Search


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MMsINC code: MMs01012456

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O(CC)c1ccc(cc1)CNC(=O)CN1N=C(n2c(cc3cc(ccc23)C)C1=O)C

InChI:

InChI=1/C23H24N4O3/c1-4-30-19-8-6-17(7-9-19)13-24-22(28)14-26-23(29)21-12-18-11-15(2)5-10-20(18)27(21)16(3)25-26/h5-12H,4,13-14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.823 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -5.30403	SlogP: 3.56852	Reactive groups: 0

Topological Properties
Globularity: 0.017231	Sterimol/B1: 3.05498	Sterimol/B2: 3.71623	Sterimol/B3: 4.54838
Sterimol/B4: 4.86655	Sterimol/L: 24.1442

Surface and Volume Properties
Accessible surface: 724.418	Positive charged surface: 450.61	Negative charged surface: 268.439	Volume: 388.75
Hydrophobic surface: 579.249	Hydrophilic surface: 145.169

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.