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MMsINC code: MMs02147586

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O=C1NC(=O)N(c2ncn(c12)CCN(Cc1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C22H23N5O2/c1-25-20-19(21(28)24-22(25)29)27(16-23-20)13-12-26(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,24,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0487 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -4.22801	SlogP: 3.6843	Reactive groups: 0

Topological Properties
Globularity: 0.0533465	Sterimol/B1: 2.76084	Sterimol/B2: 4.10774	Sterimol/B3: 6.05243
Sterimol/B4: 6.72813	Sterimol/L: 17.3025

Surface and Volume Properties
Accessible surface: 632.236	Positive charged surface: 406.809	Negative charged surface: 225.427	Volume: 374.5
Hydrophobic surface: 479.206	Hydrophilic surface: 153.03

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

MMs02147587
MAYBRIDGE-ZINC00640971