MMsINC Database Search


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MMsINC code: MMs01854188

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H24N4O/c1-14(2)13-27-22-19(12-18-10-7-16(4)11-20(18)24-22)21(26-27)25-23(28)17-8-5-15(3)6-9-17/h5-12,14H,13H2,1-4H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3659 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -7.34705	SlogP: 5.37604	Reactive groups: 0

Topological Properties
Globularity: 0.0210352	Sterimol/B1: 3.24525	Sterimol/B2: 3.28857	Sterimol/B3: 4.80957
Sterimol/B4: 8.59634	Sterimol/L: 18.9442

Surface and Volume Properties
Accessible surface: 685.165	Positive charged surface: 418.967	Negative charged surface: 254.857	Volume: 376.875
Hydrophobic surface: 581.143	Hydrophilic surface: 104.022

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.