MMsINC Database Search


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MMsINC code: MMs00467968

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C1NCc2c(C1)cccc2

InChI:

InChI=1/C19H22N2O2/c1-23-17-8-6-14(7-9-17)10-11-20-19(22)18-12-15-4-2-3-5-16(15)13-21-18/h2-9,18,21H,10-13H2,1H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2796 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.36157	SlogP: 2.33474	Reactive groups: 0

Topological Properties
Globularity: 0.0274167	Sterimol/B1: 2.50116	Sterimol/B2: 3.6025	Sterimol/B3: 4.38001
Sterimol/B4: 4.68304	Sterimol/L: 20.5288

Surface and Volume Properties
Accessible surface: 604.283	Positive charged surface: 410.274	Negative charged surface: 194.009	Volume: 313.875
Hydrophobic surface: 520.858	Hydrophilic surface: 83.425

Pharmacophoric Properties
Hydrogen bond donors: 2	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.