MMsINC Database Search


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MMsINC code: MMs02088138

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.807 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.38763	SlogP: 3.93357	Reactive groups: 0

Topological Properties
Globularity: 0.0561104	Sterimol/B1: 2.30954	Sterimol/B2: 2.56257	Sterimol/B3: 5.25909
Sterimol/B4: 11.5716	Sterimol/L: 16.8428

Surface and Volume Properties
Accessible surface: 698.5	Positive charged surface: 473.28	Negative charged surface: 219.751	Volume: 384.125
Hydrophobic surface: 594.196	Hydrophilic surface: 104.304

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.