MMsINC Database Search


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MMsINC code: MMs01837445

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(NCCc1ccccc1)c1c2nc3c(nc2n(CCCC)c1N)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4382 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -5.59825	SlogP: 4.20567	Reactive groups: 0

Topological Properties
Globularity: 0.0509233	Sterimol/B1: 2.17689	Sterimol/B2: 2.21711	Sterimol/B3: 5.86456
Sterimol/B4: 11.8167	Sterimol/L: 18.3633

Surface and Volume Properties
Accessible surface: 716.73	Positive charged surface: 459.594	Negative charged surface: 257.136	Volume: 386.875
Hydrophobic surface: 568.032	Hydrophilic surface: 148.698

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.