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MMsINC code: MMs02235861

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O1C(C(OC12CCN(CC2)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-2-22-15-13-21(14-16-22)23-19(17-9-5-3-6-10-17)20(24-21)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1043 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -4.3939	SlogP: 4.5188	Reactive groups: 0

Topological Properties
Globularity: 0.0936258	Sterimol/B1: 3.47837	Sterimol/B2: 3.74909	Sterimol/B3: 5.82356
Sterimol/B4: 6.39182	Sterimol/L: 15.8129

Surface and Volume Properties
Accessible surface: 582.32	Positive charged surface: 390.875	Negative charged surface: 191.445	Volume: 335.25
Hydrophobic surface: 546.688	Hydrophilic surface: 35.632

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

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

MMs02235862
NCID-ZINC01577623