MMsINC Database Search


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MMsINC code: MMs01482111

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(=O)c1c2CCCCc2nc2c1cccc2)C(C(=O)N)C

InChI:

InChI=1/C17H18N2O3/c1-10(16(18)20)22-17(21)15-11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)15/h2,4,6,8,10H,3,5,7,9H2,1H3,(H2,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9562 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.04973	SlogP: 2.14414	Reactive groups: 0

Topological Properties
Globularity: 0.068129	Sterimol/B1: 3.38618	Sterimol/B2: 3.79204	Sterimol/B3: 3.87601
Sterimol/B4: 8.5395	Sterimol/L: 13.268

Surface and Volume Properties
Accessible surface: 526.33	Positive charged surface: 327.885	Negative charged surface: 193.028	Volume: 284.875
Hydrophobic surface: 364.637	Hydrophilic surface: 161.693

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.