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MMsINC code: MMs01745821

Type: Neutral
Formula: C₂₃H₂₈N₂O

SMILES:

O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)Cc1cc(ccc1)C

InChI:

InChI=1/C23H28N2O/c1-18-6-4-7-19(14-18)15-24-12-5-10-22(16-24)23(26)25-13-11-20-8-2-3-9-21(20)17-25/h2-4,6-9,14,22H,5,10-13,15-17H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8961 kcal/mol

Physical Properties
Molecular Weight: 348.49 g/mol	logS: -4.05746	SlogP: 4.32469	Reactive groups: 0

Topological Properties
Globularity: 0.0859125	Sterimol/B1: 3.04189	Sterimol/B2: 4.70102	Sterimol/B3: 5.20056
Sterimol/B4: 5.63695	Sterimol/L: 18.2907

Surface and Volume Properties
Accessible surface: 637.508	Positive charged surface: 431.788	Negative charged surface: 205.72	Volume: 364
Hydrophobic surface: 604.113	Hydrophilic surface: 33.395

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01745822
IBS-ZINC00523601