MMsINC Database Search


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MMsINC code: MMs02509064

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)CC12N(CCc3c1cc(O)c(OC)c3)C(=O)CC2

InChI:

InChI=1/C22H25NO5/c1-26-18-5-4-14(10-20(18)28-3)13-22-8-6-21(25)23(22)9-7-15-11-19(27-2)17(24)12-16(15)22/h4-5,10-12,24H,6-9,13H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.262 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -3.45998	SlogP: 3.34594	Reactive groups: 0

Topological Properties
Globularity: 0.141963	Sterimol/B1: 2.7884	Sterimol/B2: 4.87202	Sterimol/B3: 6.13555
Sterimol/B4: 6.82802	Sterimol/L: 14.0584

Surface and Volume Properties
Accessible surface: 588.478	Positive charged surface: 437.779	Negative charged surface: 150.699	Volume: 361.625
Hydrophobic surface: 495.658	Hydrophilic surface: 92.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.