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MMsINC code: MMs00397239

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)CN1CC(CC(C1)C)C

InChI:

InChI=1/C22H28N2O/c1-17-13-18(2)15-24(14-17)16-21(25)23-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,22H,13-16H2,1-2H3,(H,23,25)/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3789 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -4.35449	SlogP: 3.9656	Reactive groups: 0

Topological Properties
Globularity: 0.150712	Sterimol/B1: 2.16699	Sterimol/B2: 3.24527	Sterimol/B3: 6.78548
Sterimol/B4: 7.87113	Sterimol/L: 16.2005

Surface and Volume Properties
Accessible surface: 642.843	Positive charged surface: 431.109	Negative charged surface: 211.734	Volume: 359.875
Hydrophobic surface: 574.72	Hydrophilic surface: 68.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00397240
ASINEX-ZINC04894441