MMsINC Database Search


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MMsINC code: MMs00817139

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O=C1N(C(=O)CC1N1CCC(CC1)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H22N2O3/c1-12-7-9-19(10-8-12)16-11-17(22)20(18(16)23)15-5-3-14(4-6-15)13(2)21/h3-6,12,16H,7-11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4941 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.37858	SlogP: 2.253	Reactive groups: 0

Topological Properties
Globularity: 0.0769813	Sterimol/B1: 2.14341	Sterimol/B2: 3.20927	Sterimol/B3: 3.99629
Sterimol/B4: 6.78027	Sterimol/L: 17.5127

Surface and Volume Properties
Accessible surface: 562.21	Positive charged surface: 362.591	Negative charged surface: 199.62	Volume: 305.75
Hydrophobic surface: 434.18	Hydrophilic surface: 128.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00817140
CHEMBRIDGE-ZINC04978426