MMsINC Database Search


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MMsINC code: MMs01036644

Type: Neutral
Formula: C₂₃H₂₇N₅O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)CCc1c(c2c(nc1C)n(nc2C)C)C

InChI:

InChI=1/C23H27N5O/c1-14-18(15(2)26-23-22(14)16(3)27-28(23)4)9-10-21(29)24-12-11-17-13-25-20-8-6-5-7-19(17)20/h5-8,13,25H,9-12H2,1-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7731 kcal/mol

Physical Properties
Molecular Weight: 389.503 g/mol	logS: -4.85002	SlogP: 4.0255	Reactive groups: 0

Topological Properties
Globularity: 0.0261378	Sterimol/B1: 2.70849	Sterimol/B2: 3.2132	Sterimol/B3: 4.06516
Sterimol/B4: 7.2073	Sterimol/L: 21.4841

Surface and Volume Properties
Accessible surface: 711.706	Positive charged surface: 476.837	Negative charged surface: 223.965	Volume: 393.125
Hydrophobic surface: 593.347	Hydrophilic surface: 118.359

Pharmacophoric Properties
Hydrogen bond donors: 2	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.