MMsINC Database Search


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MMsINC code: MMs00832154

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc(n(c12)C)NCC(O)C)C

InChI:

InChI=1/C17H21N5O3/c1-11(23)9-18-16-19-14-13(20(16)2)15(24)22(17(25)21(14)3)10-12-7-5-4-6-8-12/h4-8,11,23H,9-10H2,1-3H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.15254 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -2.9791	SlogP: 2.0506	Reactive groups: 0

Topological Properties
Globularity: 0.0816394	Sterimol/B1: 3.63188	Sterimol/B2: 4.4803	Sterimol/B3: 4.72438
Sterimol/B4: 5.21898	Sterimol/L: 17.234

Surface and Volume Properties
Accessible surface: 606.31	Positive charged surface: 446.614	Negative charged surface: 159.696	Volume: 324.375
Hydrophobic surface: 440.941	Hydrophilic surface: 165.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.