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MMsINC code: MMs01379645

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(CNC1CCCc2c1cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H22N2O/c1-14-21(17-10-4-5-11-19(17)23-14)20(24)13-22-18-12-6-8-15-7-2-3-9-16(15)18/h2-5,7,9-11,18,22-23H,6,8,12-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3961 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.72878	SlogP: 4.42169	Reactive groups: 0

Topological Properties
Globularity: 0.0513139	Sterimol/B1: 2.10756	Sterimol/B2: 2.84593	Sterimol/B3: 4.73673
Sterimol/B4: 8.21863	Sterimol/L: 16.4294

Surface and Volume Properties
Accessible surface: 585.423	Positive charged surface: 356.126	Negative charged surface: 225.321	Volume: 327.5
Hydrophobic surface: 519.288	Hydrophilic surface: 66.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01379646
ENAMINE-ZINC03335726