MMsINC Database Search


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MMsINC code: MMs02524265

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)c1cccnc1

InChI:

InChI=1/C16H18N2O3/c1-20-14-6-5-12(10-15(14)21-2)7-9-18-16(19)13-4-3-8-17-11-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6257 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.203	SlogP: 2.07127	Reactive groups: 0

Topological Properties
Globularity: 0.0499802	Sterimol/B1: 2.23205	Sterimol/B2: 3.3218	Sterimol/B3: 3.75396
Sterimol/B4: 7.28223	Sterimol/L: 18.3299

Surface and Volume Properties
Accessible surface: 560.881	Positive charged surface: 420.865	Negative charged surface: 140.016	Volume: 281.625
Hydrophobic surface: 481.588	Hydrophilic surface: 79.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.