MMsINC Database Search


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MMsINC code: MMs00654141

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(NC(=O)c1ccncc1)C

InChI:

InChI=1/C16H18N2O3/c1-11(18-16(19)12-6-8-17-9-7-12)13-4-5-14(20-2)15(10-13)21-3/h4-11H,1-3H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5135 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.46874	SlogP: 2.6853	Reactive groups: 0

Topological Properties
Globularity: 0.0862967	Sterimol/B1: 2.08553	Sterimol/B2: 2.93815	Sterimol/B3: 5.65347
Sterimol/B4: 6.55113	Sterimol/L: 15.5042

Surface and Volume Properties
Accessible surface: 546.813	Positive charged surface: 406.123	Negative charged surface: 140.69	Volume: 280.75
Hydrophobic surface: 458.727	Hydrophilic surface: 88.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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.