MMsINC Database Search


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MMsINC code: MMs03929784

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N=C(NC(C)=C1CCCCC(OCCc1ccccc1)=O)N

InChI:

InChI=1/C18H23N3O3/c1-13-15(17(23)21-18(19)20-13)9-5-6-10-16(22)24-12-11-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H3,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0104 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.64793	SlogP: 2.05117	Reactive groups: 1

Topological Properties
Globularity: 0.0246345	Sterimol/B1: 2.11597	Sterimol/B2: 3.11101	Sterimol/B3: 3.78804
Sterimol/B4: 6.48485	Sterimol/L: 21.7067

Surface and Volume Properties
Accessible surface: 630.833	Positive charged surface: 411.393	Negative charged surface: 219.44	Volume: 325
Hydrophobic surface: 434.376	Hydrophilic surface: 196.457

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.