MMsINC Database Search


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MMsINC code: MMs03106625

Type: Neutral
Formula: C₂₃H₂₀N₆O

SMILES:

O=C1N(c2nc(ncc2N=C1c1c2c(n(c1)C)cccc2)NCC)c1ccccc1

InChI:

InChI=1/C23H20N6O/c1-3-24-23-25-13-18-21(27-23)29(15-9-5-4-6-10-15)22(30)20(26-18)17-14-28(2)19-12-8-7-11-16(17)19/h4-14H,3H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.574 kcal/mol

Physical Properties
Molecular Weight: 396.454 g/mol	logS: -5.80066	SlogP: 4.5584	Reactive groups: 0

Topological Properties
Globularity: 0.0312819	Sterimol/B1: 3.13665	Sterimol/B2: 3.62115	Sterimol/B3: 3.62504
Sterimol/B4: 9.63692	Sterimol/L: 17.4196

Surface and Volume Properties
Accessible surface: 676.084	Positive charged surface: 453.56	Negative charged surface: 216.759	Volume: 384.125
Hydrophobic surface: 559.759	Hydrophilic surface: 116.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.