MMsINC Database Search


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MMsINC code: MMs01199242

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NC1CC1)CC(c1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H22N2O/c1-14-6-8-15(9-7-14)18(12-21(24)23-16-10-11-16)19-13-22-20-5-3-2-4-17(19)20/h2-9,13,16,18,22H,10-12H2,1H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9955 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.43306	SlogP: 4.27692	Reactive groups: 0

Topological Properties
Globularity: 0.15875	Sterimol/B1: 2.01492	Sterimol/B2: 3.82271	Sterimol/B3: 4.39182
Sterimol/B4: 10.7475	Sterimol/L: 15.9694

Surface and Volume Properties
Accessible surface: 611.908	Positive charged surface: 377.646	Negative charged surface: 229.541	Volume: 332.25
Hydrophobic surface: 495.203	Hydrophilic surface: 116.705

Pharmacophoric Properties
Hydrogen bond donors: 2	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.