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MMsINC code: MMs03463724

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1NC(=O)N(CCCC(=O)N)C(Cc2ccccc2)=C1C(C)C

InChI:

InChI=1/C18H23N3O3/c1-12(2)16-14(11-13-7-4-3-5-8-13)21(10-6-9-15(19)22)18(24)20-17(16)23/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,19,22)(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.045 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.84487	SlogP: 1.95647	Reactive groups: 0

Topological Properties
Globularity: 0.146886	Sterimol/B1: 3.70847	Sterimol/B2: 4.02415	Sterimol/B3: 4.3602
Sterimol/B4: 7.23904	Sterimol/L: 14.626

Surface and Volume Properties
Accessible surface: 554.163	Positive charged surface: 353.89	Negative charged surface: 200.274	Volume: 318.25
Hydrophobic surface: 316.045	Hydrophilic surface: 238.118

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.