MMsINC Database Search


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MMsINC code: MMs00357779

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C)c1ccc(NC(=O)Nc2cc(ccc2)-c2nc3n(c2)C=CC=C3)cc1

InChI:

InChI=1/C21H18N4O2/c1-27-18-10-8-16(9-11-18)22-21(26)23-17-6-4-5-15(13-17)19-14-25-12-3-2-7-20(25)24-19/h2-14H,1H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4273 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.92845	SlogP: 4.7002	Reactive groups: 0

Topological Properties
Globularity: 0.023375	Sterimol/B1: 3.10737	Sterimol/B2: 3.64279	Sterimol/B3: 3.93056
Sterimol/B4: 9.00525	Sterimol/L: 17.9568

Surface and Volume Properties
Accessible surface: 645.304	Positive charged surface: 397.42	Negative charged surface: 247.885	Volume: 341.875
Hydrophobic surface: 548.201	Hydrophilic surface: 97.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.