MMsINC Database Search


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MMsINC code: MMs03371988

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O1CCCC1CNC(=O)c1ccc(cc1)COc1cc(C)c(cc1)C

InChI:

InChI=1/C21H25NO3/c1-15-5-10-19(12-16(15)2)25-14-17-6-8-18(9-7-17)21(23)22-13-20-4-3-11-24-20/h5-10,12,20H,3-4,11,13-14H2,1-2H3,(H,22,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5912 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.99215	SlogP: 4.05764	Reactive groups: 0

Topological Properties
Globularity: 0.0325417	Sterimol/B1: 2.77856	Sterimol/B2: 4.27827	Sterimol/B3: 4.39113
Sterimol/B4: 4.96132	Sterimol/L: 21.1394

Surface and Volume Properties
Accessible surface: 658.394	Positive charged surface: 436.079	Negative charged surface: 222.314	Volume: 346.5
Hydrophobic surface: 596.34	Hydrophilic surface: 62.054

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: no related molecules available.