MMsINC Database Search


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MMsINC code: MMs01191312

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O=C1N(C(C)C)C(=O)N(c2c1cccc2)C(C(=O)NCc1ncccc1)C

InChI:

InChI=1/C20H22N4O3/c1-13(2)23-19(26)16-9-4-5-10-17(16)24(20(23)27)14(3)18(25)22-12-15-8-6-7-11-21-15/h4-11,13-14H,12H2,1-3H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1026 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -3.5428	SlogP: 2.8435	Reactive groups: 0

Topological Properties
Globularity: 0.0798817	Sterimol/B1: 2.17898	Sterimol/B2: 2.49849	Sterimol/B3: 5.96957
Sterimol/B4: 9.01716	Sterimol/L: 16.8391

Surface and Volume Properties
Accessible surface: 631.453	Positive charged surface: 399.576	Negative charged surface: 231.876	Volume: 351
Hydrophobic surface: 495.253	Hydrophilic surface: 136.2

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.