MMsINC Database Search


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MMsINC code: MMs00451303

Type: Neutral
Formula: C₁₈H₃₃N₃O₄

SMILES:

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

InChI:

InChI=1/C18H33N3O4/c1-11(2)9-14(19)17(23)21-7-5-13(6-8-21)16(22)20-15(18(24)25)10-12(3)4/h11-15H,5-10,19H2,1-4H3,(H,20,22)(H,24,25)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0258 kcal/mol

Physical Properties
Molecular Weight: 355.479 g/mol	logS: -2.94459	SlogP: 1.2139	Reactive groups: 0

Topological Properties
Globularity: 0.0938547	Sterimol/B1: 2.28433	Sterimol/B2: 3.45969	Sterimol/B3: 4.86615
Sterimol/B4: 7.9238	Sterimol/L: 16.2937

Surface and Volume Properties
Accessible surface: 643.113	Positive charged surface: 462.7	Negative charged surface: 180.412	Volume: 361.5
Hydrophobic surface: 376.186	Hydrophilic surface: 266.927

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.