MMsINC Database Search


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MMsINC code: MMs00083687

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O=C1N(CC(=O)N2c3c(cccc3)C(CC2(C)C)C)C(=O)CC1

InChI:

InChI=1/C18H22N2O3/c1-12-10-18(2,3)20(14-7-5-4-6-13(12)14)17(23)11-19-15(21)8-9-16(19)22/h4-7,12H,8-11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.055 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.40283	SlogP: 2.4544	Reactive groups: 0

Topological Properties
Globularity: 0.103869	Sterimol/B1: 3.11148	Sterimol/B2: 4.14454	Sterimol/B3: 4.8107
Sterimol/B4: 6.60049	Sterimol/L: 14.2939

Surface and Volume Properties
Accessible surface: 527.18	Positive charged surface: 318.509	Negative charged surface: 208.671	Volume: 303
Hydrophobic surface: 383.62	Hydrophilic surface: 143.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.