MMsINC Database Search


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MMsINC code: MMs02797471

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O(C)c1ccc(cc1)Cn1c2nc(C)c(NC(=O)NCC)cc2nc1C

InChI:

InChI=1/C19H23N5O2/c1-5-20-19(25)23-16-10-17-18(21-12(16)2)24(13(3)22-17)11-14-6-8-15(26-4)9-7-14/h6-10H,5,11H2,1-4H3,(H2,20,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7159 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -4.17199	SlogP: 3.51284	Reactive groups: 0

Topological Properties
Globularity: 0.068211	Sterimol/B1: 2.53334	Sterimol/B2: 4.44942	Sterimol/B3: 5.46051
Sterimol/B4: 6.95694	Sterimol/L: 18.5801

Surface and Volume Properties
Accessible surface: 643.741	Positive charged surface: 463.412	Negative charged surface: 180.329	Volume: 347.875
Hydrophobic surface: 515.367	Hydrophilic surface: 128.374

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: no related molecules available.