MMsINC Database Search


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MMsINC code: MMs03332800

Type: Neutral
Formula: C₂₁H₂₀N₆

SMILES:

n12c(nc3c1cccc3)C(=C1C(CCC1)=C2NCCCn1ccnc1)C#N

InChI:

InChI=1/C21H20N6/c22-13-17-15-5-3-6-16(15)20(24-9-4-11-26-12-10-23-14-26)27-19-8-2-1-7-18(19)25-21(17)27/h1-2,7-8,10,12,14,24H,3-6,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.686 kcal/mol

Physical Properties
Molecular Weight: 356.433 g/mol	logS: -4.19473	SlogP: 3.82238	Reactive groups: 0

Topological Properties
Globularity: 0.0388291	Sterimol/B1: 2.51681	Sterimol/B2: 3.42131	Sterimol/B3: 3.75287
Sterimol/B4: 10.9803	Sterimol/L: 17.0339

Surface and Volume Properties
Accessible surface: 621.363	Positive charged surface: 413.503	Negative charged surface: 207.86	Volume: 347.75
Hydrophobic surface: 485.125	Hydrophilic surface: 136.238

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.