MMsINC Database Search


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MMsINC code: MMs00804964

Type: Neutral
Formula: C₂₁H₂₈N₂O₃

SMILES:

O(CC(O)CN1CCN(CC1)c1ccccc1OC)c1ccccc1C

InChI:

InChI=1/C21H28N2O3/c1-17-7-3-5-9-20(17)26-16-18(24)15-22-11-13-23(14-12-22)19-8-4-6-10-21(19)25-2/h3-10,18,24H,11-16H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.606 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -3.21205	SlogP: 2.56552	Reactive groups: 0

Topological Properties
Globularity: 0.0553434	Sterimol/B1: 2.27984	Sterimol/B2: 2.98622	Sterimol/B3: 5.1517
Sterimol/B4: 6.61285	Sterimol/L: 20.1935

Surface and Volume Properties
Accessible surface: 667.648	Positive charged surface: 491.073	Negative charged surface: 176.575	Volume: 365.5
Hydrophobic surface: 611.109	Hydrophilic surface: 56.539

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

MMs00804965
CHEMBRIDGE-ZINC04865749