MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00417897

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C(C)c1ccc(NC(=O)CN2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C18H21N5O2/c1-14(24)15-3-5-16(6-4-15)21-17(25)13-22-9-11-23(12-10-22)18-19-7-2-8-20-18/h2-8H,9-13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.208 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.17232	SlogP: 1.4399	Reactive groups: 0

Topological Properties
Globularity: 0.0387844	Sterimol/B1: 2.91044	Sterimol/B2: 3.04287	Sterimol/B3: 3.65785
Sterimol/B4: 5.63652	Sterimol/L: 20.0255

Surface and Volume Properties
Accessible surface: 618.486	Positive charged surface: 459.738	Negative charged surface: 158.748	Volume: 327
Hydrophobic surface: 505.076	Hydrophilic surface: 113.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00417898
ASINEX-ZINC04968823