MMsINC Database Search


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

MMsINC code: MMs01527832

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O=C1NC(=O)N(c2ncn(c12)CCC(C)C)Cc1ccccc1

InChI:

InChI=1/C17H20N4O2/c1-12(2)8-9-20-11-18-15-14(20)16(22)19-17(23)21(15)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.94253 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -4.12164	SlogP: 3.332	Reactive groups: 0

Topological Properties
Globularity: 0.120676	Sterimol/B1: 2.36106	Sterimol/B2: 3.89233	Sterimol/B3: 5.74069
Sterimol/B4: 5.97595	Sterimol/L: 15.3017

Surface and Volume Properties
Accessible surface: 552.893	Positive charged surface: 371.264	Negative charged surface: 181.63	Volume: 305.125
Hydrophobic surface: 386.989	Hydrophilic surface: 165.904

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.