MMsINC Database Search


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MMsINC code: MMs02921191

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC(NC(=O)C(c1ccccc1)c1ccccc1)C)C

InChI:

InChI=1/C18H21NO2/c1-14(13-21-2)19-18(20)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7639 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.70479	SlogP: 2.9696	Reactive groups: 0

Topological Properties
Globularity: 0.150777	Sterimol/B1: 2.08079	Sterimol/B2: 3.65837	Sterimol/B3: 4.16046
Sterimol/B4: 9.20034	Sterimol/L: 14.9957

Surface and Volume Properties
Accessible surface: 560.063	Positive charged surface: 379.893	Negative charged surface: 180.17	Volume: 297.125
Hydrophobic surface: 515.279	Hydrophilic surface: 44.784

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.