MMsINC Database Search


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MMsINC code: MMs00927015

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O=C(N1CCCCC1)c1[nH]c(C)c(C(=O)NC2CCCCC2)c1C

InChI:

InChI=1/C19H29N3O2/c1-13-16(18(23)21-15-9-5-3-6-10-15)14(2)20-17(13)19(24)22-11-7-4-8-12-22/h15,20H,3-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8712 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -2.86644	SlogP: 3.32014	Reactive groups: 0

Topological Properties
Globularity: 0.0630194	Sterimol/B1: 2.03117	Sterimol/B2: 4.21597	Sterimol/B3: 4.26774
Sterimol/B4: 7.0553	Sterimol/L: 18.1995

Surface and Volume Properties
Accessible surface: 610.652	Positive charged surface: 448.31	Negative charged surface: 162.342	Volume: 343.875
Hydrophobic surface: 515.958	Hydrophilic surface: 94.694

Pharmacophoric Properties
Hydrogen bond donors: 2	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.