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MMsINC code: MMs02006295

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O1CCN(CC1)CCNC1CC(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C17H23N3O3/c21-16-12-15(18-6-7-19-8-10-23-11-9-19)17(22)20(16)13-14-4-2-1-3-5-14/h1-5,15,18H,6-13H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0692 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -1.7994	SlogP: 0.5023	Reactive groups: 0

Topological Properties
Globularity: 0.094802	Sterimol/B1: 2.44245	Sterimol/B2: 2.68549	Sterimol/B3: 4.7801
Sterimol/B4: 8.34716	Sterimol/L: 15.8501

Surface and Volume Properties
Accessible surface: 579.101	Positive charged surface: 425.437	Negative charged surface: 153.665	Volume: 310.5
Hydrophobic surface: 482.85	Hydrophilic surface: 96.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02006296
IFLAB-ZINC03881244