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MMsINC code: MMs01392283

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(C(NC(=O)CN1CCc2c(C1)cccc2)Cc1ccccc1)C

InChI:

InChI=1/C21H24N2O2/c1-16(24)20(13-17-7-3-2-4-8-17)22-21(25)15-23-12-11-18-9-5-6-10-19(18)14-23/h2-10,20H,11-15H2,1H3,(H,22,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1766 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.78085	SlogP: 2.62754	Reactive groups: 0

Topological Properties
Globularity: 0.162409	Sterimol/B1: 2.57237	Sterimol/B2: 2.86223	Sterimol/B3: 5.95675
Sterimol/B4: 9.47556	Sterimol/L: 14.9262

Surface and Volume Properties
Accessible surface: 626.735	Positive charged surface: 388.169	Negative charged surface: 238.566	Volume: 344.5
Hydrophobic surface: 566.758	Hydrophilic surface: 59.977

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01392284
ENAMINE-ZINC03355205