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MMsINC code: MMs01381163

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(NCc1ccccc1)C(N1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C22H28N2O/c1-18(22(25)23-17-21-10-6-3-7-11-21)24-14-12-20(13-15-24)16-19-8-4-2-5-9-19/h2-11,18,20H,12-17H2,1H3,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3042 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -4.52764	SlogP: 3.91237	Reactive groups: 0

Topological Properties
Globularity: 0.0508504	Sterimol/B1: 2.1705	Sterimol/B2: 3.20129	Sterimol/B3: 5.24037
Sterimol/B4: 5.45881	Sterimol/L: 20.5059

Surface and Volume Properties
Accessible surface: 644.278	Positive charged surface: 426.026	Negative charged surface: 218.252	Volume: 358.75
Hydrophobic surface: 583.645	Hydrophilic surface: 60.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01381164
ENAMINE-ZINC03338043