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MMsINC code: MMs02400998

Type: Neutral
Formula: C₂₃H₃₀N₂O

SMILES:

O=C(NCC(CN1CCCCC1)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C23H30N2O/c1-2-22(26)24-18-23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)19-25-16-10-5-11-17-25/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.761 kcal/mol

Physical Properties
Molecular Weight: 350.506 g/mol	logS: -3.97067	SlogP: 3.9848	Reactive groups: 0

Topological Properties
Globularity: 0.346806	Sterimol/B1: 2.5475	Sterimol/B2: 5.16025	Sterimol/B3: 6.39621
Sterimol/B4: 7.63829	Sterimol/L: 14.9467

Surface and Volume Properties
Accessible surface: 617.936	Positive charged surface: 433.092	Negative charged surface: 184.844	Volume: 370.875
Hydrophobic surface: 561.94	Hydrophilic surface: 55.996

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

MMs02400999
NCID-ZINC04758866