MMsINC Database Search


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MMsINC code: MMs03002600

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(CCNC(=O)Nc1c2c(ccc1)cccc2)CCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1974 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.24617	SlogP: 1.9702	Reactive groups: 0

Topological Properties
Globularity: 0.0661625	Sterimol/B1: 3.0407	Sterimol/B2: 3.62454	Sterimol/B3: 4.4221
Sterimol/B4: 6.78929	Sterimol/L: 16.2265

Surface and Volume Properties
Accessible surface: 544.925	Positive charged surface: 375.01	Negative charged surface: 159.557	Volume: 268.5
Hydrophobic surface: 436.464	Hydrophilic surface: 108.461

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.