MMsINC Database Search


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MMsINC code: MMs01156706

Type: Ionized
Formula: C₁₈H₂₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)CN(C(=O)C1CC1)CC1CC[NH2+]CC1

InChI:

InChI=1/C18H26N2O2/c1-22-17-6-2-14(3-7-17)12-20(18(21)16-4-5-16)13-15-8-10-19-11-9-15/h2-3,6-7,15-16,19H,4-5,8-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8594 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -2.15552	SlogP: 1.6736	Reactive groups: 0

Topological Properties
Globularity: 0.12057	Sterimol/B1: 2.44665	Sterimol/B2: 3.08483	Sterimol/B3: 5.01197
Sterimol/B4: 8.46862	Sterimol/L: 16.4878

Surface and Volume Properties
Accessible surface: 568.71	Positive charged surface: 455.988	Negative charged surface: 112.722	Volume: 325.625
Hydrophobic surface: 445.637	Hydrophilic surface: 123.073

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

search links for this molecule:

Parent related molecule:

MMs01156705
COMGENEX-ZINC04735711