MMsINC Database Search


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MMsINC code: MMs02613434

Type: Neutral
Formula: C₂₃H₂₀N₄

SMILES:

n1c(cc(nc1-c1ncccc1)NC(C)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N4/c1-17(18-10-4-2-5-11-18)25-22-16-21(19-12-6-3-7-13-19)26-23(27-22)20-14-8-9-15-24-20/h2-17H,1H3,(H,25,26,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.369 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -6.28207	SlogP: 5.4742	Reactive groups: 0

Topological Properties
Globularity: 0.0455547	Sterimol/B1: 2.12363	Sterimol/B2: 5.2197	Sterimol/B3: 6.69074
Sterimol/B4: 8.04842	Sterimol/L: 16.4378

Surface and Volume Properties
Accessible surface: 648.748	Positive charged surface: 376.733	Negative charged surface: 266.883	Volume: 358.25
Hydrophobic surface: 569.075	Hydrophilic surface: 79.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.