MMsINC Database Search


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MMsINC code: MMs00889621

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

o1c2c(nc1N1CC(CCC1)C(=O)NCCCC)cccc2

InChI:

InChI=1/C17H23N3O2/c1-2-3-10-18-16(21)13-7-6-11-20(12-13)17-19-14-8-4-5-9-15(14)22-17/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3577 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -4.06967	SlogP: 2.9605	Reactive groups: 0

Topological Properties
Globularity: 0.0334881	Sterimol/B1: 2.5654	Sterimol/B2: 3.29106	Sterimol/B3: 3.31978
Sterimol/B4: 8.76116	Sterimol/L: 17.1648

Surface and Volume Properties
Accessible surface: 587.887	Positive charged surface: 426.335	Negative charged surface: 161.552	Volume: 303.375
Hydrophobic surface: 478.747	Hydrophilic surface: 109.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.