MMsINC Database Search


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MMsINC code: MMs02796330

Type: Ionized
Formula: C₂₃H₂₇N₄O+

SMILES:

O1CC[NH+](CC1)CCc1nc(N2CCc3c(C2)cccc3)c2c(n1)cccc2

InChI:

InChI=1/C23H26N4O/c1-2-6-19-17-27(12-9-18(19)5-1)23-20-7-3-4-8-21(20)24-22(25-23)10-11-26-13-15-28-16-14-26/h1-8H,9-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.02 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -4.35669	SlogP: 1.91644	Reactive groups: 0

Topological Properties
Globularity: 0.0634583	Sterimol/B1: 2.69374	Sterimol/B2: 3.23697	Sterimol/B3: 4.03472
Sterimol/B4: 8.62122	Sterimol/L: 18.8314

Surface and Volume Properties
Accessible surface: 671.692	Positive charged surface: 494.801	Negative charged surface: 172.556	Volume: 385
Hydrophobic surface: 597.518	Hydrophilic surface: 74.174

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

MMs02796329
PUBCHEM-ZINC01316931