MMsINC Database Search


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MMsINC code: MMs01517110

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C19H22N2O3/c1-3-12(2)20-17(22)11-24-19(23)18-13-7-4-5-9-15(13)21-16-10-6-8-14(16)18/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6479 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.9575	SlogP: 2.79494	Reactive groups: 0

Topological Properties
Globularity: 0.0498018	Sterimol/B1: 3.3393	Sterimol/B2: 3.97243	Sterimol/B3: 4.46068
Sterimol/B4: 7.41977	Sterimol/L: 15.7241

Surface and Volume Properties
Accessible surface: 617.34	Positive charged surface: 398.117	Negative charged surface: 213.735	Volume: 322.625
Hydrophobic surface: 484.213	Hydrophilic surface: 133.127

Pharmacophoric Properties
Hydrogen bond donors: 1	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.