MMsINC Database Search


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

MMsINC code: MMs01813680

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

o1c2c(ncnc2NCC(C)C)c2cc3CCCCc3nc12

InChI:

InChI=1/C17H20N4O/c1-10(2)8-18-16-15-14(19-9-20-16)12-7-11-5-3-4-6-13(11)21-17(12)22-15/h7,9-10H,3-6,8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6452 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -4.98219	SlogP: 3.71764	Reactive groups: 0

Topological Properties
Globularity: 0.0214509	Sterimol/B1: 2.46856	Sterimol/B2: 3.72473	Sterimol/B3: 3.86672
Sterimol/B4: 6.13762	Sterimol/L: 17.6854

Surface and Volume Properties
Accessible surface: 552.354	Positive charged surface: 418.232	Negative charged surface: 128.969	Volume: 291.5
Hydrophobic surface: 388.081	Hydrophilic surface: 164.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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.