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MMsINC code: MMs00386976

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN1CCN(CC1)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3662 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -3.91388	SlogP: 2.2538	Reactive groups: 0

Topological Properties
Globularity: 0.0723719	Sterimol/B1: 2.96377	Sterimol/B2: 3.51145	Sterimol/B3: 4.54618
Sterimol/B4: 8.4066	Sterimol/L: 16.7944

Surface and Volume Properties
Accessible surface: 661.531	Positive charged surface: 436.753	Negative charged surface: 224.778	Volume: 362.625
Hydrophobic surface: 535.423	Hydrophilic surface: 126.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00386977
ASINEX-ZINC04859915