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CHEMDIV-ZINC00143830

MMsINC code: MMs00834684

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

Oc1c2cc(ccc2nc(-c2ccccc2)c1CN1CCCCC1C)C

InChI:

InChI=1/C23H26N2O/c1-16-11-12-21-19(14-16)23(26)20(15-25-13-7-6-8-17(25)2)22(24-21)18-9-4-3-5-10-18/h3-5,9-12,14,17H,6-8,13,15H2,1-2H3,(H,24,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.5 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -5.43338	SlogP: 5.55662	Reactive groups: 0

Topological Properties
Globularity: 0.156004	Sterimol/B1: 3.95737	Sterimol/B2: 4.10986	Sterimol/B3: 4.23124
Sterimol/B4: 7.32322	Sterimol/L: 14.7221

Surface and Volume Properties
Accessible surface: 606.358	Positive charged surface: 397.679	Negative charged surface: 201.113	Volume: 356.625
Hydrophobic surface: 541.216	Hydrophilic surface: 65.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00834685
CHEMDIV-ZINC00143830