MMsINC Database Search


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MMsINC code: MMs00969928

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C1N(CCN1CC(=O)NCCCC)Cc1ccccc1C

InChI:

InChI=1/C17H25N3O2/c1-3-4-9-18-16(21)13-20-11-10-19(17(20)22)12-15-8-6-5-7-14(15)2/h5-8H,3-4,9-13H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3751 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.99978	SlogP: 2.41532	Reactive groups: 0

Topological Properties
Globularity: 0.0520468	Sterimol/B1: 2.75296	Sterimol/B2: 3.87733	Sterimol/B3: 4.7268
Sterimol/B4: 5.08109	Sterimol/L: 19.5609

Surface and Volume Properties
Accessible surface: 598.424	Positive charged surface: 434.06	Negative charged surface: 164.364	Volume: 314.125
Hydrophobic surface: 494.543	Hydrophilic surface: 103.881

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