MMsINC Database Search


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MMsINC code: MMs02869722

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(C(=O)c1[nH]c2c(c1)ccc1c3c(n(c12)C)cccc3)C

InChI:

InChI=1/C17H14N2O2/c1-19-14-6-4-3-5-11(14)12-8-7-10-9-13(17(20)21-2)18-15(10)16(12)19/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5246 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.24002	SlogP: 3.9586	Reactive groups: 0

Topological Properties
Globularity: 0.00655964	Sterimol/B1: 2.22067	Sterimol/B2: 2.38545	Sterimol/B3: 2.51326
Sterimol/B4: 7.76594	Sterimol/L: 15.872

Surface and Volume Properties
Accessible surface: 506.735	Positive charged surface: 306.924	Negative charged surface: 182.8	Volume: 267.625
Hydrophobic surface: 444.969	Hydrophilic surface: 61.766

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