MMsINC Database Search


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MMsINC code: MMs00896617

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O=C1N=C2N(N(c3c2cccc3)C(C(=O)NCCOC)C)C(=C1)C

InChI:

InChI=1/C17H20N4O3/c1-11-10-15(22)19-16-13-6-4-5-7-14(13)21(20(11)16)12(2)17(23)18-8-9-24-3/h4-7,10,12H,8-9H2,1-3H3,(H,18,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.835 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.22832	SlogP: 1.0653	Reactive groups: 0

Topological Properties
Globularity: 0.0996061	Sterimol/B1: 3.24242	Sterimol/B2: 3.7797	Sterimol/B3: 4.06466
Sterimol/B4: 8.57666	Sterimol/L: 15.1222

Surface and Volume Properties
Accessible surface: 576.402	Positive charged surface: 379.879	Negative charged surface: 196.523	Volume: 311.625
Hydrophobic surface: 448.506	Hydrophilic surface: 127.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.