MMsINC Database Search


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MMsINC code: MMs01281913

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O1C(CN(CC1C)CC(=O)NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H26N2O2/c1-16-13-23(14-17(2)25-16)15-20(24)22-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16-17,21H,13-15H2,1-2H3,(H,22,24)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.359 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.1427	SlogP: 3.0969	Reactive groups: 0

Topological Properties
Globularity: 0.141006	Sterimol/B1: 2.9447	Sterimol/B2: 4.40538	Sterimol/B3: 5.53812
Sterimol/B4: 6.7259	Sterimol/L: 16.5068

Surface and Volume Properties
Accessible surface: 626.341	Positive charged surface: 417.105	Negative charged surface: 209.236	Volume: 349.875
Hydrophobic surface: 553.792	Hydrophilic surface: 72.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.