MMsINC Database Search


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MMsINC code: MMs01025868

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O(C)c1cc(ccc1)CNC(=O)C(N1c2ncccc2-n2c(ccc2)C1=O)C

InChI:

InChI=1/C21H20N4O3/c1-14(20(26)23-13-15-6-3-7-16(12-15)28-2)25-19-17(8-4-10-22-19)24-11-5-9-18(24)21(25)27/h3-12,14H,13H2,1-2H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2646 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -3.28857	SlogP: 2.8124	Reactive groups: 0

Topological Properties
Globularity: 0.0510542	Sterimol/B1: 2.29863	Sterimol/B2: 4.93495	Sterimol/B3: 5.81337
Sterimol/B4: 6.10134	Sterimol/L: 18.434

Surface and Volume Properties
Accessible surface: 647.979	Positive charged surface: 406.605	Negative charged surface: 241.374	Volume: 354.5
Hydrophobic surface: 527.206	Hydrophilic surface: 120.773

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.