MMsINC Database Search


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MMsINC code: MMs00250271

Type: Neutral
Formula: C₂₃H₂₉N₅O

SMILES:

O=C(NCc1ccccc1)N1CCN(CC1)c1nc2c(n1CC(C)C)cccc2

InChI:

InChI=1/C23H29N5O/c1-18(2)17-28-21-11-7-6-10-20(21)25-22(28)26-12-14-27(15-13-26)23(29)24-16-19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4394 kcal/mol

Physical Properties
Molecular Weight: 391.519 g/mol	logS: -4.78303	SlogP: 4.2569	Reactive groups: 0

Topological Properties
Globularity: 0.0756959	Sterimol/B1: 4.00838	Sterimol/B2: 4.09005	Sterimol/B3: 4.21603
Sterimol/B4: 7.77674	Sterimol/L: 18.4368

Surface and Volume Properties
Accessible surface: 697.378	Positive charged surface: 474.78	Negative charged surface: 222.598	Volume: 400.875
Hydrophobic surface: 587.761	Hydrophilic surface: 109.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.