MMsINC Database Search


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

MMsINC code: MMs01160868

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1)CC

InChI:

InChI=1/C18H22N4O/c1-4-16(23)22-11-10-15-14(12-22)18(21(2)3)20-17(19-15)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0538 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.79813	SlogP: 2.77067	Reactive groups: 0

Topological Properties
Globularity: 0.0662354	Sterimol/B1: 2.49503	Sterimol/B2: 4.50411	Sterimol/B3: 4.8514
Sterimol/B4: 6.71913	Sterimol/L: 16.8775

Surface and Volume Properties
Accessible surface: 578.396	Positive charged surface: 424.389	Negative charged surface: 149.159	Volume: 316.875
Hydrophobic surface: 506.384	Hydrophilic surface: 72.012

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.