MMsINC Database Search


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MMsINC code: MMs01897793

Type: Ionized
Formula: C₁₈H₂₆N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)CC)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H25N3O/c1-4-20-9-11-21(12-10-20)13-17(22)18-14(2)19(3)16-8-6-5-7-15(16)18/h5-8H,4,9-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.845 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -2.43453	SlogP: 1.24902	Reactive groups: 0

Topological Properties
Globularity: 0.0544492	Sterimol/B1: 2.3696	Sterimol/B2: 4.24097	Sterimol/B3: 4.99393
Sterimol/B4: 6.41032	Sterimol/L: 16.5177

Surface and Volume Properties
Accessible surface: 567.843	Positive charged surface: 421.002	Negative charged surface: 142.708	Volume: 320.75
Hydrophobic surface: 486.363	Hydrophilic surface: 81.48

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:

MMs01897792
IBS-ZINC04814834