MMsINC Database Search


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MMsINC code: MMs01973406

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O=C1NCCN(C\C=C\c2ccccc2)C1CC(O)=O

InChI:

InChI=1/C15H18N2O3/c18-14(19)11-13-15(20)16-8-10-17(13)9-4-7-12-5-2-1-3-6-12/h1-7,13H,8-11H2,(H,16,20)(H,18,19)/b7-4+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3743 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -1.96132	SlogP: 0.9749	Reactive groups: 0

Topological Properties
Globularity: 0.127586	Sterimol/B1: 3.01586	Sterimol/B2: 4.26891	Sterimol/B3: 4.64957
Sterimol/B4: 4.94549	Sterimol/L: 14.8502

Surface and Volume Properties
Accessible surface: 510.335	Positive charged surface: 332.731	Negative charged surface: 177.604	Volume: 265.875
Hydrophobic surface: 355.324	Hydrophilic surface: 155.011

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.