MMsINC Database Search


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MMsINC code: MMs02277656

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)N(CCN(C)C)C

InChI:

InChI=1/C18H27N3O3/c1-19(2)12-13-20(3)17(22)16-10-7-11-21(16)18(23)24-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8784 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -2.01869	SlogP: 2.074	Reactive groups: 0

Topological Properties
Globularity: 0.0778114	Sterimol/B1: 2.74346	Sterimol/B2: 3.29361	Sterimol/B3: 4.70249
Sterimol/B4: 7.22906	Sterimol/L: 18.3454

Surface and Volume Properties
Accessible surface: 640.884	Positive charged surface: 497.942	Negative charged surface: 142.942	Volume: 341.625
Hydrophobic surface: 586.57	Hydrophilic surface: 54.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02277657
NCID-ZINC01633389