MMsINC Database Search


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MMsINC code: MMs00260032

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O=C1NCCN(C1CC(O)=O)C1Cc2c(C1)cccc2

InChI:

InChI=1/C15H18N2O3/c18-14(19)9-13-15(20)16-5-6-17(13)12-7-10-3-1-2-4-11(10)8-12/h1-4,12-13H,5-9H2,(H,16,20)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9527 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -1.70084	SlogP: 0.42884	Reactive groups: 0

Topological Properties
Globularity: 0.20732	Sterimol/B1: 3.291	Sterimol/B2: 4.29085	Sterimol/B3: 4.46017
Sterimol/B4: 4.53441	Sterimol/L: 12.925

Surface and Volume Properties
Accessible surface: 467.17	Positive charged surface: 312.519	Negative charged surface: 154.652	Volume: 255.5
Hydrophobic surface: 324.757	Hydrophilic surface: 142.413

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.