MMsINC Database Search


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MMsINC code: MMs00488887

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(C(=O)c1cccnc1)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17NO2/c22-20(18-12-7-13-21-14-18)23-15-19(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,19H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8963 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -3.9803	SlogP: 4.0705	Reactive groups: 0

Topological Properties
Globularity: 0.125136	Sterimol/B1: 2.14567	Sterimol/B2: 4.02475	Sterimol/B3: 4.12164
Sterimol/B4: 8.09986	Sterimol/L: 16.1873

Surface and Volume Properties
Accessible surface: 566.672	Positive charged surface: 343.861	Negative charged surface: 222.811	Volume: 308.25
Hydrophobic surface: 515.607	Hydrophilic surface: 51.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.