MMsINC Database Search


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MMsINC code: MMs00842576

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CC)c1ccccc1CNC(=O)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H24N2O2/c1-3-25-20-11-7-4-8-16(20)14-22-21(24)13-12-17-15-23(2)19-10-6-5-9-18(17)19/h4-11,15H,3,12-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0377 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.8038	SlogP: 4.45157	Reactive groups: 0

Topological Properties
Globularity: 0.059549	Sterimol/B1: 2.29906	Sterimol/B2: 3.58067	Sterimol/B3: 4.26237
Sterimol/B4: 8.74136	Sterimol/L: 16.8789

Surface and Volume Properties
Accessible surface: 657.233	Positive charged surface: 440.399	Negative charged surface: 211.986	Volume: 348.5
Hydrophobic surface: 570.545	Hydrophilic surface: 86.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.