MMsINC Database Search


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MMsINC code: MMs01213989

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CCNC(=O)CC(c1ccc(cc1)C)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C21H24N2O2/c1-15-7-9-16(10-8-15)18(13-21(24)22-11-12-25-2)19-14-23-20-6-4-3-5-17(19)20/h3-10,14,18,23H,11-13H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0152 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.02332	SlogP: 3.76092	Reactive groups: 0

Topological Properties
Globularity: 0.129597	Sterimol/B1: 1.969	Sterimol/B2: 4.14496	Sterimol/B3: 4.1912
Sterimol/B4: 10.9671	Sterimol/L: 16.5191

Surface and Volume Properties
Accessible surface: 645.207	Positive charged surface: 445.365	Negative charged surface: 195.093	Volume: 345.125
Hydrophobic surface: 564.748	Hydrophilic surface: 80.459

Pharmacophoric Properties
Hydrogen bond donors: 2	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.