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MMsINC code: MMs02582449

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(C)c1cc2c(NC(=C(CN(CCCC)C)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C22H26N2O2/c1-4-5-13-24(2)15-19-21(16-9-7-6-8-10-16)23-20-12-11-17(26-3)14-18(20)22(19)25/h6-12,14H,4-5,13,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6915 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.97642	SlogP: 4.4466	Reactive groups: 1

Topological Properties
Globularity: 0.0761474	Sterimol/B1: 2.33879	Sterimol/B2: 2.81175	Sterimol/B3: 4.58732
Sterimol/B4: 10.2788	Sterimol/L: 17.4601

Surface and Volume Properties
Accessible surface: 631.633	Positive charged surface: 455.691	Negative charged surface: 175.942	Volume: 360.375
Hydrophobic surface: 549.426	Hydrophilic surface: 82.207

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02582450
OTAVA-ZINC03970583