MMsINC Database Search


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MMsINC code: MMs01355766

Type: Ionized
Formula: C₁₈H₃₀N₃O+

SMILES:

O=C(N1CCCc2c1cccc2)CNCCC[NH+](CC)CC

InChI:

InChI=1/C18H29N3O/c1-3-20(4-2)13-8-12-19-15-18(22)21-14-7-10-16-9-5-6-11-17(16)21/h5-6,9,11,19H,3-4,7-8,10,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.394 kcal/mol

Physical Properties
Molecular Weight: 304.458 g/mol	logS: -2.36325	SlogP: 0.87017	Reactive groups: 0

Topological Properties
Globularity: 0.0472805	Sterimol/B1: 2.45841	Sterimol/B2: 3.20548	Sterimol/B3: 5.15224
Sterimol/B4: 6.7222	Sterimol/L: 18.1775

Surface and Volume Properties
Accessible surface: 623.04	Positive charged surface: 471.177	Negative charged surface: 151.863	Volume: 337.25
Hydrophobic surface: 521.648	Hydrophilic surface: 101.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01355765
ENAMINE-ZINC03295809