MMsINC Database Search


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MMsINC code: MMs01169626

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1)\C=C\c1ccccc1

InChI:

InChI=1/C24H24N4O/c1-27(2)24-20-17-28(22(29)14-13-18-9-5-3-6-10-18)16-15-21(20)25-23(26-24)19-11-7-4-8-12-19/h3-14H,15-17H2,1-2H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.217 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.86272	SlogP: 4.07407	Reactive groups: 0

Topological Properties
Globularity: 0.0787362	Sterimol/B1: 2.31586	Sterimol/B2: 2.41911	Sterimol/B3: 5.9539
Sterimol/B4: 8.16793	Sterimol/L: 19.528

Surface and Volume Properties
Accessible surface: 677.48	Positive charged surface: 436.908	Negative charged surface: 235.203	Volume: 387
Hydrophobic surface: 627.589	Hydrophilic surface: 49.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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.