MMsINC Database Search


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MMsINC code: MMs02437915

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C)c1cc(ccc1OC)CC1N(CCc2c1cc(O)c(OC)c2)C

InChI:

InChI=1/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.69 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.05876	SlogP: 3.28514	Reactive groups: 0

Topological Properties
Globularity: 0.342665	Sterimol/B1: 2.3147	Sterimol/B2: 3.90767	Sterimol/B3: 4.57296
Sterimol/B4: 9.73866	Sterimol/L: 13.6965

Surface and Volume Properties
Accessible surface: 566.275	Positive charged surface: 457.135	Negative charged surface: 109.141	Volume: 338
Hydrophobic surface: 505.065	Hydrophilic surface: 61.21

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

MMs02437916
NCID-ZINC05082112