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MMsINC code: MMs00383044

Type: Neutral
Formula: C₂₃H₃₂N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H32N2O2/c1-19(2)21-8-10-23(11-9-21)27-18-22(26)17-25-14-12-24(13-15-25)16-20-6-4-3-5-7-20/h3-11,19,22,26H,12-18H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.709 kcal/mol

Physical Properties
Molecular Weight: 368.521 g/mol	logS: -4.4496	SlogP: 3.6339	Reactive groups: 0

Topological Properties
Globularity: 0.0423151	Sterimol/B1: 3.8342	Sterimol/B2: 4.16119	Sterimol/B3: 4.33991
Sterimol/B4: 5.86996	Sterimol/L: 21.1679

Surface and Volume Properties
Accessible surface: 712.877	Positive charged surface: 507.358	Negative charged surface: 205.52	Volume: 390.625
Hydrophobic surface: 615.359	Hydrophilic surface: 97.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00383045
ASINEX-ZINC04853601