MMsINC Database Search


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MMsINC code: MMs02379778

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O=C1NC(=O)NC1(Cc1ccc(N(CCO)CCO)cc1)c1ccccc1

InChI:

InChI=1/C20H23N3O4/c24-12-10-23(11-13-25)17-8-6-15(7-9-17)14-20(16-4-2-1-3-5-16)18(26)21-19(27)22-20/h1-9,24-25H,10-14H2,(H2,21,22,26,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7647 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -3.26008	SlogP: 1.06647	Reactive groups: 0

Topological Properties
Globularity: 0.0731786	Sterimol/B1: 3.36135	Sterimol/B2: 3.79188	Sterimol/B3: 4.41866
Sterimol/B4: 5.32891	Sterimol/L: 17.0892

Surface and Volume Properties
Accessible surface: 606.849	Positive charged surface: 399.835	Negative charged surface: 207.013	Volume: 349.75
Hydrophobic surface: 394.241	Hydrophilic surface: 212.608

Pharmacophoric Properties
Hydrogen bond donors: 4	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.