MMsINC Database Search


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MMsINC code: MMs00315803

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1N(CCCC(=O)N2CCC(CC2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C22H24N2O3/c1-15-10-13-23(14-11-15)19(25)9-4-12-24-21(26)17-7-2-5-16-6-3-8-18(20(16)17)22(24)27/h2-3,5-8,15H,4,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.415 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.23225	SlogP: 3.4745	Reactive groups: 0

Topological Properties
Globularity: 0.0443328	Sterimol/B1: 3.41914	Sterimol/B2: 4.03868	Sterimol/B3: 4.06978
Sterimol/B4: 5.8429	Sterimol/L: 19.3079

Surface and Volume Properties
Accessible surface: 634.089	Positive charged surface: 420.987	Negative charged surface: 201.464	Volume: 354.5
Hydrophobic surface: 521.126	Hydrophilic surface: 112.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.