MMsINC Database Search


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

MMsINC code: MMs01032830

Type: Neutral
Formula: C₂₁H₂₆N₆O

SMILES:

O=C(Nc1ccc(cc1)C)CCc1n2N=C(N3CCC(CC3)C)C=Cc2nn1

InChI:

InChI=1/C21H26N6O/c1-15-3-5-17(6-4-15)22-21(28)10-9-19-24-23-18-7-8-20(25-27(18)19)26-13-11-16(2)12-14-26/h3-8,16H,9-14H2,1-2H3,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4061 kcal/mol

Physical Properties
Molecular Weight: 378.48 g/mol	logS: -4.09919	SlogP: 3.07809	Reactive groups: 0

Topological Properties
Globularity: 0.037128	Sterimol/B1: 3.02399	Sterimol/B2: 4.01376	Sterimol/B3: 4.32683
Sterimol/B4: 8.46361	Sterimol/L: 18.9602

Surface and Volume Properties
Accessible surface: 694.367	Positive charged surface: 462.509	Negative charged surface: 231.858	Volume: 375.375
Hydrophobic surface: 554.683	Hydrophilic surface: 139.684

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.