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MMsINC code: MMs02582423

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(CN(CCCC)C)C2=O)cc1

InChI:

InChI=1/C23H28N2O2/c1-4-5-13-25(3)15-21-17(2)24-22-12-11-19(14-20(22)23(21)26)27-16-18-9-7-6-8-10-18/h6-12,14H,4-5,13,15-16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.275 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.98378	SlogP: 5.1461	Reactive groups: 1

Topological Properties
Globularity: 0.0387153	Sterimol/B1: 2.24722	Sterimol/B2: 2.83711	Sterimol/B3: 4.3434
Sterimol/B4: 8.80616	Sterimol/L: 20.5225

Surface and Volume Properties
Accessible surface: 689.039	Positive charged surface: 462.933	Negative charged surface: 226.106	Volume: 377
Hydrophobic surface: 601.909	Hydrophilic surface: 87.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02582424
OTAVA-ZINC03970570