MMsINC Database Search


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MMsINC code: MMs01058491

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)N(C)c1cc(ccc1)C

InChI:

InChI=1/C23H24N4O2/c1-4-12-26-20-11-6-5-10-18(20)19-14-24-27(23(29)22(19)26)15-21(28)25(3)17-9-7-8-16(2)13-17/h5-11,13-14H,4,12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.587 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.01683	SlogP: 4.07882	Reactive groups: 0

Topological Properties
Globularity: 0.099149	Sterimol/B1: 2.11192	Sterimol/B2: 3.97206	Sterimol/B3: 4.95576
Sterimol/B4: 9.38957	Sterimol/L: 18.0226

Surface and Volume Properties
Accessible surface: 683.875	Positive charged surface: 439.315	Negative charged surface: 238.72	Volume: 384.125
Hydrophobic surface: 575.705	Hydrophilic surface: 108.17

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.