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MMsINC code: MMs02067089

Type: Neutral
Formula: C₁₇H₂₅N₃O₃

SMILES:

OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C17H25N3O3/c1-3-13-6-4-5-7-14(13)18-16(21)12-15(17(22)23)20-10-8-19(2)9-11-20/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.005 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -2.08504	SlogP: 1.27817	Reactive groups: 0

Topological Properties
Globularity: 0.152321	Sterimol/B1: 2.05563	Sterimol/B2: 4.98358	Sterimol/B3: 5.1456
Sterimol/B4: 6.20896	Sterimol/L: 14.8449

Surface and Volume Properties
Accessible surface: 571.8	Positive charged surface: 425.838	Negative charged surface: 145.962	Volume: 318.125
Hydrophobic surface: 457.894	Hydrophilic surface: 113.906

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02067090
IFLAB-ZINC04939505