MMsINC Database Search


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MMsINC code: MMs02088173

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.588 kcal/mol

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

Topological Properties
Globularity: 0.0303717	Sterimol/B1: 2.31918	Sterimol/B2: 2.52719	Sterimol/B3: 5.20962
Sterimol/B4: 7.4499	Sterimol/L: 22.3781

Surface and Volume Properties
Accessible surface: 701.928	Positive charged surface: 475.433	Negative charged surface: 221.413	Volume: 381.875
Hydrophobic surface: 596.135	Hydrophilic surface: 105.793

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.