MMsINC Database Search


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MMsINC code: MMs01954562

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O(CC)c1ccccc1N1CCN(CC1)c1ncnc2c3c([nH]c12)cccc3C

InChI:

InChI=1/C23H25N5O/c1-3-29-19-10-5-4-9-18(19)27-11-13-28(14-12-27)23-22-21(24-15-25-23)20-16(2)7-6-8-17(20)26-22/h4-10,15,26H,3,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.763 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -5.35389	SlogP: 4.14482	Reactive groups: 0

Topological Properties
Globularity: 0.0879928	Sterimol/B1: 2.15386	Sterimol/B2: 2.22495	Sterimol/B3: 6.37744
Sterimol/B4: 8.0591	Sterimol/L: 18.0839

Surface and Volume Properties
Accessible surface: 682.846	Positive charged surface: 483.715	Negative charged surface: 193.853	Volume: 381.625
Hydrophobic surface: 565.775	Hydrophilic surface: 117.071

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.