MMsINC Database Search


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MMsINC code: MMs01054772

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)N(CCC#N)c1ccccc1)CCCC2

InChI:

InChI=1/C22H20N4O2/c23-12-6-14-25(17-7-2-1-3-8-17)21(27)16-10-11-18-19(15-16)24-20-9-4-5-13-26(20)22(18)28/h1-3,7-8,10-11,15H,4-6,9,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.035 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.64305	SlogP: 3.91678	Reactive groups: 0

Topological Properties
Globularity: 0.0216788	Sterimol/B1: 2.9194	Sterimol/B2: 3.16445	Sterimol/B3: 3.20751
Sterimol/B4: 8.26744	Sterimol/L: 18.5874

Surface and Volume Properties
Accessible surface: 613.431	Positive charged surface: 377.704	Negative charged surface: 235.727	Volume: 352.25
Hydrophobic surface: 465.622	Hydrophilic surface: 147.809

Pharmacophoric Properties
Hydrogen bond donors: 0	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.