MMsINC Database Search


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MMsINC code: MMs03121122

Type: Neutral
Formula: C₁₇H₂₉N₃O₄

SMILES:

OC(=O)C1N(CCC1)C(=O)C1CCN(CC1)C(=O)C(N)CC(C)C

InChI:

InChI=1/C17H29N3O4/c1-11(2)10-13(18)16(22)19-8-5-12(6-9-19)15(21)20-7-3-4-14(20)17(23)24/h11-14H,3-10,18H2,1-2H3,(H,23,24)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2014 kcal/mol

Physical Properties
Molecular Weight: 339.436 g/mol	logS: -1.83156	SlogP: 0.674	Reactive groups: 0

Topological Properties
Globularity: 0.101998	Sterimol/B1: 2.32393	Sterimol/B2: 2.34195	Sterimol/B3: 5.59319
Sterimol/B4: 7.23872	Sterimol/L: 15.4569

Surface and Volume Properties
Accessible surface: 597.811	Positive charged surface: 440.211	Negative charged surface: 157.6	Volume: 335.125
Hydrophobic surface: 377.314	Hydrophilic surface: 220.497

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

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.