MMsINC Database Search


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MMsINC code: MMs00292143

Type: Ionized
Formula: C₁₈H₁₉N₂O₂+

SMILES:

O=C1N(CC2CC[NH2+]CC2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H18N2O2/c21-17-14-5-1-3-13-4-2-6-15(16(13)14)18(22)20(17)11-12-7-9-19-10-8-12/h1-6,12,19H,7-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9075 kcal/mol

Physical Properties
Molecular Weight: 295.362 g/mol	logS: -4.18387	SlogP: 1.4092	Reactive groups: 0

Topological Properties
Globularity: 0.0829587	Sterimol/B1: 2.44027	Sterimol/B2: 3.55933	Sterimol/B3: 3.81951
Sterimol/B4: 7.3389	Sterimol/L: 14.5631

Surface and Volume Properties
Accessible surface: 512.196	Positive charged surface: 355.004	Negative charged surface: 146.447	Volume: 288.75
Hydrophobic surface: 402.476	Hydrophilic surface: 109.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00292142
ASINEX-ZINC03893520