MMsINC Database Search


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MMsINC code: MMs00292110

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C1N(CCCNCCO)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C17H18N2O3/c20-11-9-18-8-3-10-19-16(21)13-6-1-4-12-5-2-7-14(15(12)13)17(19)22/h1-2,4-7,18,20H,3,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3363 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.57878	SlogP: 1.4078	Reactive groups: 0

Topological Properties
Globularity: 0.0582741	Sterimol/B1: 2.49681	Sterimol/B2: 3.16033	Sterimol/B3: 4.22936
Sterimol/B4: 7.22984	Sterimol/L: 16.7054

Surface and Volume Properties
Accessible surface: 548.605	Positive charged surface: 362.83	Negative charged surface: 174.703	Volume: 284.5
Hydrophobic surface: 417.976	Hydrophilic surface: 130.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00292111
ASINEX-ZINC03892600