MMsINC Database Search


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MMsINC code: MMs00334476

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O=C1CC(Cc2[nH]c(C(OC(C)C)=O)c(c12)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H26N2O3/c1-12(2)26-21(25)20-13(3)19-17(22-20)10-15(11-18(19)24)14-6-8-16(9-7-14)23(4)5/h6-9,12,15,22H,10-11H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5743 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -3.3326	SlogP: 3.86699	Reactive groups: 0

Topological Properties
Globularity: 0.0500407	Sterimol/B1: 2.50528	Sterimol/B2: 3.35384	Sterimol/B3: 4.11475
Sterimol/B4: 8.0653	Sterimol/L: 19.2537

Surface and Volume Properties
Accessible surface: 648.776	Positive charged surface: 464.683	Negative charged surface: 184.093	Volume: 356.125
Hydrophobic surface: 512.152	Hydrophilic surface: 136.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.