MMsINC Database Search


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MMsINC code: MMs02088199

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.657 kcal/mol

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

Topological Properties
Globularity: 0.0126031	Sterimol/B1: 2.88091	Sterimol/B2: 2.93748	Sterimol/B3: 3.88443
Sterimol/B4: 4.91325	Sterimol/L: 24.2548

Surface and Volume Properties
Accessible surface: 708.972	Positive charged surface: 452.057	Negative charged surface: 250.673	Volume: 381.125
Hydrophobic surface: 580.879	Hydrophilic surface: 128.093

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.