MMsINC Database Search


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MMsINC code: MMs01189362

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(NC1CC1)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H24N2O/c1-15-7-9-16(10-8-15)19(13-22(25)23-17-11-12-17)20-14-24(2)21-6-4-3-5-18(20)21/h3-10,14,17,19H,11-13H2,1-2H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4847 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.32707	SlogP: 4.64652	Reactive groups: 0

Topological Properties
Globularity: 0.199433	Sterimol/B1: 2.15683	Sterimol/B2: 4.43142	Sterimol/B3: 5.35221
Sterimol/B4: 10.5736	Sterimol/L: 15.7828

Surface and Volume Properties
Accessible surface: 642.131	Positive charged surface: 416.096	Negative charged surface: 221.285	Volume: 348.75
Hydrophobic surface: 554.501	Hydrophilic surface: 87.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.