MMsINC Database Search


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MMsINC code: MMs00395032

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O1CCN(CC1)C(=O)N1CCC(NC(=O)c2ccccc2)CC1

InChI:

InChI=1/C17H23N3O3/c21-16(14-4-2-1-3-5-14)18-15-6-8-19(9-7-15)17(22)20-10-12-23-13-11-20/h1-5,15H,6-13H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3241 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.17668	SlogP: 1.333	Reactive groups: 0

Topological Properties
Globularity: 0.0588736	Sterimol/B1: 3.1844	Sterimol/B2: 3.42266	Sterimol/B3: 4.28501
Sterimol/B4: 5.03653	Sterimol/L: 18.2743

Surface and Volume Properties
Accessible surface: 572.165	Positive charged surface: 415.872	Negative charged surface: 156.293	Volume: 306.125
Hydrophobic surface: 490.823	Hydrophilic surface: 81.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.