MMsINC Database Search


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MMsINC code: MMs01159970

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

O(CCNC(=O)c1cc(NC(=O)CC)ccc1N1CCCCC1)C

InChI:

InChI=1/C18H27N3O3/c1-3-17(22)20-14-7-8-16(21-10-5-4-6-11-21)15(13-14)18(23)19-9-12-24-2/h7-8,13H,3-6,9-12H2,1-2H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.376 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -2.76643	SlogP: 2.4016	Reactive groups: 0

Topological Properties
Globularity: 0.0660804	Sterimol/B1: 3.25926	Sterimol/B2: 3.37777	Sterimol/B3: 4.06427
Sterimol/B4: 8.97219	Sterimol/L: 15.9687

Surface and Volume Properties
Accessible surface: 624.114	Positive charged surface: 505.482	Negative charged surface: 118.632	Volume: 336
Hydrophobic surface: 523.114	Hydrophilic surface: 101

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

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.