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MMsINC code: MMs00055398

Type: Ionized
Formula: C₁₂H₁₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

InChI:

InChI=1/C12H16N2O2/c1-16-11-4-2-10(3-5-11)12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1222 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -1.36679	SlogP: -0.2856	Reactive groups: 0

Topological Properties
Globularity: 0.0998053	Sterimol/B1: 2.69403	Sterimol/B2: 3.60632	Sterimol/B3: 4.34237
Sterimol/B4: 4.83611	Sterimol/L: 14.5013

Surface and Volume Properties
Accessible surface: 446.343	Positive charged surface: 359.647	Negative charged surface: 86.6961	Volume: 225.875
Hydrophobic surface: 350.001	Hydrophilic surface: 96.342

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:

MMs00055397
APOLLO-ZINC02578522