MMsINC Database Search


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MMsINC code: MMs00181486

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(NC(=O)C(C)=C)cc2)C(C)=C

InChI:

InChI=1/C21H20N4O2/c1-12(2)20(26)22-15-7-5-14(6-8-15)19-24-17-10-9-16(11-18(17)25-19)23-21(27)13(3)4/h5-11H,1,3H2,2,4H3,(H,22,26)(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0785 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -5.92078	SlogP: 4.2591	Reactive groups: 0

Topological Properties
Globularity: 0.00998248	Sterimol/B1: 2.54931	Sterimol/B2: 2.8611	Sterimol/B3: 3.31511
Sterimol/B4: 5.70538	Sterimol/L: 22.7965

Surface and Volume Properties
Accessible surface: 663.059	Positive charged surface: 367.443	Negative charged surface: 295.616	Volume: 352.375
Hydrophobic surface: 479.6	Hydrophilic surface: 183.459

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.