MMsINC Database Search


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MMsINC code: MMs02088156

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

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

InChI:

InChI=1/C23H24N4O2/c1-2-29-20-10-8-17(9-11-20)23(28)24-19-7-5-6-18(16-19)21-12-13-22(26-25-21)27-14-3-4-15-27/h5-13,16H,2-4,14-15H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.505 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.65337	SlogP: 4.3948	Reactive groups: 0

Topological Properties
Globularity: 0.015808	Sterimol/B1: 2.91589	Sterimol/B2: 3.51847	Sterimol/B3: 3.72638
Sterimol/B4: 8.93007	Sterimol/L: 21.6733

Surface and Volume Properties
Accessible surface: 702.469	Positive charged surface: 449.906	Negative charged surface: 246.88	Volume: 383
Hydrophobic surface: 577.434	Hydrophilic surface: 125.035

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.