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MMsINC code: MMs00836451

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NC1CCCCC1)N1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C21H24N2O/c24-21(22-18-10-2-1-3-11-18)23-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)23/h4-9,12-13,18H,1-3,10-11,14-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6692 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.8361	SlogP: 4.96554	Reactive groups: 0

Topological Properties
Globularity: 0.161035	Sterimol/B1: 2.56299	Sterimol/B2: 3.45193	Sterimol/B3: 4.58329
Sterimol/B4: 9.3148	Sterimol/L: 14.5059

Surface and Volume Properties
Accessible surface: 573.506	Positive charged surface: 381.507	Negative charged surface: 191.999	Volume: 327.375
Hydrophobic surface: 556.75	Hydrophilic surface: 16.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.