MMsINC Database Search


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MMsINC code: MMs02261633

Type: Ionized
Formula: C₁₅H₂₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(O)C(CN(C)C)C[NH+](C)C

InChI:

InChI=1/C15H26N2O2/c1-16(2)10-13(11-17(3)4)15(18)12-6-8-14(19-5)9-7-12/h6-9,13,15,18H,10-11H2,1-5H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6572 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -1.054	SlogP: 0.1464	Reactive groups: 0

Topological Properties
Globularity: 0.14269	Sterimol/B1: 2.10906	Sterimol/B2: 2.97307	Sterimol/B3: 5.7143
Sterimol/B4: 6.36103	Sterimol/L: 15.9097

Surface and Volume Properties
Accessible surface: 532.847	Positive charged surface: 471.755	Negative charged surface: 61.0924	Volume: 296.875
Hydrophobic surface: 439.893	Hydrophilic surface: 92.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02261632
NCID-ZINC01610808