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MMsINC code: MMs02583782

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(CN3CCN(CC3)C)C2=O)cc1

InChI:

InChI=1/C23H27N3O2/c1-17-21(15-26-12-10-25(2)11-13-26)23(27)20-14-19(8-9-22(20)24-17)28-16-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.758 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -3.98631	SlogP: 3.6616	Reactive groups: 1

Topological Properties
Globularity: 0.0468708	Sterimol/B1: 2.27192	Sterimol/B2: 3.00701	Sterimol/B3: 4.17095
Sterimol/B4: 9.13016	Sterimol/L: 19.2658

Surface and Volume Properties
Accessible surface: 673.854	Positive charged surface: 481.859	Negative charged surface: 191.995	Volume: 381.625
Hydrophobic surface: 618.165	Hydrophilic surface: 55.689

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

MMs02583783
OTAVA-ZINC04422616