MMsINC Database Search


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

MMsINC code: MMs00143133

Type: Neutral
Formula: C₂₄H₂₆N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)N1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C24H26N6O2/c1-26-21-20(22(31)27(2)24(26)32)30(17-18-9-5-3-6-10-18)23(25-21)29-15-13-28(14-16-29)19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.027 kcal/mol

Physical Properties
Molecular Weight: 430.512 g/mol	logS: -4.85597	SlogP: 3.1662	Reactive groups: 0

Topological Properties
Globularity: 0.0961165	Sterimol/B1: 2.12471	Sterimol/B2: 2.33047	Sterimol/B3: 5.16368
Sterimol/B4: 10.6221	Sterimol/L: 18.6556

Surface and Volume Properties
Accessible surface: 689.87	Positive charged surface: 483.509	Negative charged surface: 206.361	Volume: 412.5
Hydrophobic surface: 586.747	Hydrophilic surface: 103.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.