MMsINC Database Search


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MMsINC code: MMs01076217

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C(N\N=C\c1ccc(NC(=O)C)cc1)c1cc2cc(ccc2nc1C)C

InChI:

InChI=1/C21H20N4O2/c1-13-4-9-20-17(10-13)11-19(14(2)23-20)21(27)25-22-12-16-5-7-18(8-6-16)24-15(3)26/h4-12H,1-3H3,(H,24,26)(H,25,27)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.968 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -5.12345	SlogP: 3.57394	Reactive groups: 0

Topological Properties
Globularity: 0.00543147	Sterimol/B1: 2.27835	Sterimol/B2: 2.57639	Sterimol/B3: 2.68283
Sterimol/B4: 8.45782	Sterimol/L: 21.4217

Surface and Volume Properties
Accessible surface: 663.583	Positive charged surface: 401.289	Negative charged surface: 257.112	Volume: 349.75
Hydrophobic surface: 530.715	Hydrophilic surface: 132.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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.