MMsINC Database Search


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MMsINC code: MMs03020655

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(C(Cc1ccccc1)Cc1ccccc1)CC(O)CN(C)C

InChI:

InChI=1/C20H27NO2/c1-21(2)15-19(22)16-23-20(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19-20,22H,13-16H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.53 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -3.08727	SlogP: 2.77944	Reactive groups: 0

Topological Properties
Globularity: 0.149574	Sterimol/B1: 2.37237	Sterimol/B2: 2.68423	Sterimol/B3: 4.68224
Sterimol/B4: 8.85478	Sterimol/L: 13.3168

Surface and Volume Properties
Accessible surface: 582.901	Positive charged surface: 420.049	Negative charged surface: 162.852	Volume: 340.5
Hydrophobic surface: 550.967	Hydrophilic surface: 31.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03020656
PUBCHEM-ZINC03607723