MMsINC Database Search


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MMsINC code: MMs03821804

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O(CC(O)CN(Cc1ccccc1)C(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H27NO3/c1-16(2)21(13-17-7-5-4-6-8-17)14-18(22)15-24-20-11-9-19(23-3)10-12-20/h4-12,16,18,22H,13-15H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.333 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -3.60331	SlogP: 3.6119	Reactive groups: 0

Topological Properties
Globularity: 0.0424113	Sterimol/B1: 2.31105	Sterimol/B2: 2.61318	Sterimol/B3: 4.98629
Sterimol/B4: 7.44757	Sterimol/L: 19.8493

Surface and Volume Properties
Accessible surface: 627.279	Positive charged surface: 421.459	Negative charged surface: 205.82	Volume: 345.25
Hydrophobic surface: 535.202	Hydrophilic surface: 92.077

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

MMs03821805
PUBCHEM-ZINC06616532