MMsINC Database Search


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MMsINC code: MMs01070267

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NCCc1ccccc1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C24H24N4O/c1-16-9-11-20(12-10-16)28-23-22(18(3)27-28)21(15-17(2)26-23)24(29)25-14-13-19-7-5-4-6-8-19/h4-12,15H,13-14H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.274 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -6.44059	SlogP: 4.31823	Reactive groups: 0

Topological Properties
Globularity: 0.024106	Sterimol/B1: 3.03348	Sterimol/B2: 3.88045	Sterimol/B3: 4.75708
Sterimol/B4: 6.30322	Sterimol/L: 22.0538

Surface and Volume Properties
Accessible surface: 705.601	Positive charged surface: 432.468	Negative charged surface: 267.435	Volume: 389.125
Hydrophobic surface: 662.203	Hydrophilic surface: 43.398

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.