MMsINC Database Search


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MMsINC code: MMs00276990

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNCCc1ccccc1

InChI:

InChI=1/C18H23NO3/c1-20-16-11-15(12-17(21-2)18(16)22-3)13-19-10-9-14-7-5-4-6-8-14/h4-8,11-12,19H,9-10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3339 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -3.10589	SlogP: 3.31107	Reactive groups: 0

Topological Properties
Globularity: 0.0256451	Sterimol/B1: 2.35229	Sterimol/B2: 2.89034	Sterimol/B3: 3.2175
Sterimol/B4: 9.50624	Sterimol/L: 18.6429

Surface and Volume Properties
Accessible surface: 609.15	Positive charged surface: 475.017	Negative charged surface: 134.133	Volume: 311.625
Hydrophobic surface: 568.478	Hydrophilic surface: 40.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00276991
ASINEX-ZINC02734460