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MMsINC code: MMs00041982

Type: Neutral
Formula: C₂₃H₂₈N₂

SMILES:

N12CC(C(CC1CNCc1ccc(cc1)-c1ccccc1)CC2)C=C

InChI:

InChI=1/C23H28N2/c1-2-19-17-25-13-12-22(19)14-23(25)16-24-15-18-8-10-21(11-9-18)20-6-4-3-5-7-20/h2-11,19,22-24H,1,12-17H2/t19-,22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.401 kcal/mol

Physical Properties
Molecular Weight: 332.491 g/mol	logS: -4.79336	SlogP: 4.606	Reactive groups: 0

Topological Properties
Globularity: 0.0841858	Sterimol/B1: 2.097	Sterimol/B2: 2.84859	Sterimol/B3: 5.911
Sterimol/B4: 6.43148	Sterimol/L: 18.4587

Surface and Volume Properties
Accessible surface: 635.765	Positive charged surface: 413.156	Negative charged surface: 210.981	Volume: 358.875
Hydrophobic surface: 573.09	Hydrophilic surface: 62.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00041984
ANALYTICONDISCOVERY-ZINC08300759