MMsINC Database Search


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MMsINC code: MMs02008179

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C(C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)C)c1ccccc1

InChI:

InChI=1/C21H18N4O2/c1-15(27-18-9-3-2-4-10-18)20(26)23-17-8-5-7-16(13-17)19-14-25-12-6-11-22-21(25)24-19/h2-15H,1H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.602 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.8323	SlogP: 4.1427	Reactive groups: 0

Topological Properties
Globularity: 0.0180913	Sterimol/B1: 2.52219	Sterimol/B2: 4.0335	Sterimol/B3: 4.42576
Sterimol/B4: 7.99602	Sterimol/L: 18.6952

Surface and Volume Properties
Accessible surface: 639.023	Positive charged surface: 365.801	Negative charged surface: 273.222	Volume: 341.5
Hydrophobic surface: 485.196	Hydrophilic surface: 153.827

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.