MMsINC Database Search


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MMsINC code: MMs00451347

Type: Neutral
Formula: C₁₅H₂₇N₃O₄

SMILES:

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

InChI:

InChI=1/C15H27N3O4/c1-4-9(2)12(15(21)22)17-13(19)11-5-7-18(8-6-11)14(20)10(3)16/h9-12H,4-8,16H2,1-3H3,(H,17,19)(H,21,22)/t9-,10+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9092 kcal/mol

Physical Properties
Molecular Weight: 313.398 g/mol	logS: -1.39893	SlogP: 0.1877	Reactive groups: 0

Topological Properties
Globularity: 0.069494	Sterimol/B1: 2.32328	Sterimol/B2: 2.69805	Sterimol/B3: 3.96136
Sterimol/B4: 7.72129	Sterimol/L: 14.9309

Surface and Volume Properties
Accessible surface: 567.133	Positive charged surface: 394.586	Negative charged surface: 172.547	Volume: 309
Hydrophobic surface: 314.647	Hydrophilic surface: 252.486

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.