MMsINC Database Search


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MMsINC code: MMs01681533

Type: Neutral
Formula: C₂₃H₂₇N₅O

SMILES:

O=C1N(CCC1)CCCN1CN(c2n(c3c(n2)cccc3)C1)Cc1ccccc1

InChI:

InChI=1/C23H27N5O/c29-22-12-6-14-26(22)15-7-13-25-17-27(16-19-8-2-1-3-9-19)23-24-20-10-4-5-11-21(20)28(23)18-25/h1-5,8-11H,6-7,12-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8136 kcal/mol

Physical Properties
Molecular Weight: 389.503 g/mol	logS: -3.95425	SlogP: 3.8188	Reactive groups: 0

Topological Properties
Globularity: 0.0699392	Sterimol/B1: 2.52798	Sterimol/B2: 3.51636	Sterimol/B3: 5.22713
Sterimol/B4: 8.71982	Sterimol/L: 18.2526

Surface and Volume Properties
Accessible surface: 677.482	Positive charged surface: 459.961	Negative charged surface: 217.522	Volume: 388.875
Hydrophobic surface: 602.204	Hydrophilic surface: 75.278

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.