MMsINC Database Search


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MMsINC code: MMs02618648

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C1N(c2nc(nc(c2C=C1)C)NCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H20N4O/c1-16-19-12-13-20(27)26(15-18-10-6-3-7-11-18)21(19)25-22(24-16)23-14-17-8-4-2-5-9-17/h2-13H,14-15H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7249 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.57071	SlogP: 4.48992	Reactive groups: 0

Topological Properties
Globularity: 0.0941847	Sterimol/B1: 2.25468	Sterimol/B2: 2.34414	Sterimol/B3: 5.10995
Sterimol/B4: 10.4084	Sterimol/L: 15.5397

Surface and Volume Properties
Accessible surface: 631.137	Positive charged surface: 382.423	Negative charged surface: 248.714	Volume: 353.5
Hydrophobic surface: 551.827	Hydrophilic surface: 79.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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.