MMsINC Database Search


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MMsINC code: MMs01270085

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)NC1CCCC1)C

InChI:

InChI=1/C17H24N2O3/c1-12(16(20)18-14-6-4-5-7-14)22-17(21)13-8-10-15(11-9-13)19(2)3/h8-12,14H,4-7H2,1-3H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.612 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.14972	SlogP: 2.3567	Reactive groups: 0

Topological Properties
Globularity: 0.0365947	Sterimol/B1: 2.19069	Sterimol/B2: 2.67283	Sterimol/B3: 5.57977
Sterimol/B4: 5.71189	Sterimol/L: 18.8585

Surface and Volume Properties
Accessible surface: 593.275	Positive charged surface: 431.11	Negative charged surface: 162.165	Volume: 309.625
Hydrophobic surface: 504.534	Hydrophilic surface: 88.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.