MMsINC Database Search


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MMsINC code: MMs03332797

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O=C(N1CCCC1)Cc1nc2c(n1CC(=O)NCc1cccnc1)cccc2

InChI:

InChI=1/C21H23N5O2/c27-20(23-14-16-6-5-9-22-13-16)15-26-18-8-2-1-7-17(18)24-19(26)12-21(28)25-10-3-4-11-25/h1-2,5-9,13H,3-4,10-12,14-15H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2227 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -2.86673	SlogP: 2.44537	Reactive groups: 0

Topological Properties
Globularity: 0.0734426	Sterimol/B1: 2.54174	Sterimol/B2: 3.39284	Sterimol/B3: 3.78704
Sterimol/B4: 12.031	Sterimol/L: 16.1558

Surface and Volume Properties
Accessible surface: 679.468	Positive charged surface: 473.662	Negative charged surface: 205.806	Volume: 366.75
Hydrophobic surface: 571.736	Hydrophilic surface: 107.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.