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MMsINC code: MMs02275975

Type: Neutral
Formula: C₁₄H₂₃N₃O₄

SMILES:

O1C(CO)C(N(CC)CC)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C14H23N3O4/c1-4-16(5-2)10-6-12(21-11(10)8-18)17-7-9(3)13(19)15-14(17)20/h7,10-12,18H,4-6,8H2,1-3H3,(H,15,19,20)/t10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2381 kcal/mol

Physical Properties
Molecular Weight: 297.355 g/mol	logS: -1.04776	SlogP: 0.2597	Reactive groups: 0

Topological Properties
Globularity: 0.336926	Sterimol/B1: 3.64396	Sterimol/B2: 4.05484	Sterimol/B3: 4.96397
Sterimol/B4: 6.16222	Sterimol/L: 12.7306

Surface and Volume Properties
Accessible surface: 496.375	Positive charged surface: 333.69	Negative charged surface: 162.685	Volume: 280.75
Hydrophobic surface: 290.534	Hydrophilic surface: 205.841

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02275976
NCID-ZINC01630865