MMsINC Database Search


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MMsINC code: MMs03239016

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O1CC1CN(C)c1ccc(cc1)Cc1ccc(N(CC2OC2)C)cc1

InChI:

InChI=1/C21H26N2O2/c1-22(12-20-14-24-20)18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)23(2)13-21-15-25-21/h3-10,20-21H,11-15H2,1-2H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.578 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.93904	SlogP: 2.94737	Reactive groups: 1

Topological Properties
Globularity: 0.10262	Sterimol/B1: 2.86454	Sterimol/B2: 4.44464	Sterimol/B3: 4.47606
Sterimol/B4: 7.09324	Sterimol/L: 17.9985

Surface and Volume Properties
Accessible surface: 643.975	Positive charged surface: 429.338	Negative charged surface: 214.637	Volume: 355.875
Hydrophobic surface: 588.336	Hydrophilic surface: 55.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.