MMsINC Database Search


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MMsINC code: MMs02982110

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CCNC(=O)CCc1c2c(n(c1)Cc1ccccc1)cccc2)C

InChI:

InChI=1/C21H24N2O2/c1-25-14-13-22-21(24)12-11-18-16-23(15-17-7-3-2-4-8-17)20-10-6-5-9-19(18)20/h2-10,16H,11-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7377 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.56885	SlogP: 3.65117	Reactive groups: 0

Topological Properties
Globularity: 0.0594706	Sterimol/B1: 2.28484	Sterimol/B2: 4.2427	Sterimol/B3: 5.63308
Sterimol/B4: 7.11242	Sterimol/L: 19.4075

Surface and Volume Properties
Accessible surface: 649.774	Positive charged surface: 450.414	Negative charged surface: 194.422	Volume: 348.25
Hydrophobic surface: 575.215	Hydrophilic surface: 74.559

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.