MMsINC Database Search


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MMsINC code: MMs03799297

Type: Neutral
Formula: C₁₉H₂₁N₅O₅

SMILES:

O=C1N(CC(=O)NC(OCC)=O)C(=O)N(c2ncn(c12)CC)Cc1ccccc1

InChI:

InChI=1/C19H21N5O5/c1-3-22-12-20-16-15(22)17(26)24(11-14(25)21-18(27)29-4-2)19(28)23(16)10-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.99021 kcal/mol

Physical Properties
Molecular Weight: 399.407 g/mol	logS: -3.74735	SlogP: 2.2909	Reactive groups: 0

Topological Properties
Globularity: 0.0673862	Sterimol/B1: 2.16814	Sterimol/B2: 2.48097	Sterimol/B3: 5.26023
Sterimol/B4: 10.589	Sterimol/L: 18.9097

Surface and Volume Properties
Accessible surface: 665.727	Positive charged surface: 453.942	Negative charged surface: 211.785	Volume: 361.75
Hydrophobic surface: 456.845	Hydrophilic surface: 208.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.