MMsINC Database Search


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MMsINC code: MMs00467562

Type: Neutral
Formula: C₁₇H₃₁N₃O₄

SMILES:

OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)CC(C)C)C(C)C

InChI:

InChI=1/C17H31N3O4/c1-10(2)9-13(18)16(22)20-7-5-12(6-8-20)15(21)19-14(11(3)4)17(23)24/h10-14H,5-9,18H2,1-4H3,(H,19,21)(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)=76.0475 kcal/mol

Physical Properties
Molecular Weight: 341.452 g/mol	logS: -2.11592	SlogP: 0.8238	Reactive groups: 0

Topological Properties
Globularity: 0.0597507	Sterimol/B1: 2.45407	Sterimol/B2: 2.58842	Sterimol/B3: 5.03091
Sterimol/B4: 7.77272	Sterimol/L: 16.3263

Surface and Volume Properties
Accessible surface: 611.398	Positive charged surface: 445.451	Negative charged surface: 165.946	Volume: 339.75
Hydrophobic surface: 349.573	Hydrophilic surface: 261.825

Pharmacophoric Properties
Hydrogen bond donors: 4	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.