MMsINC Database Search


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MMsINC code: MMs01009389

Type: Ionized
Formula: C₁₄H₁₇N₂O₃-

SMILES:

O=C([O-])C1N(CCC1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C14H18N2O3/c1-2-10-6-3-4-7-11(10)15-14(19)16-9-5-8-12(16)13(17)18/h3-4,6-7,12H,2,5,8-9H2,1H3,(H,15,19)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7767 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -2.80656	SlogP: 0.99517	Reactive groups: 0

Topological Properties
Globularity: 0.0949741	Sterimol/B1: 2.56314	Sterimol/B2: 3.08976	Sterimol/B3: 4.85611
Sterimol/B4: 7.24573	Sterimol/L: 13.6378

Surface and Volume Properties
Accessible surface: 486.007	Positive charged surface: 291.156	Negative charged surface: 194.851	Volume: 252.125
Hydrophobic surface: 363.223	Hydrophilic surface: 122.784

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

MMs01009388
CHEMDIV-ZINC06746562