MMsINC Database Search


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MMsINC code: MMs01806098

Type: Ionized
Formula: C₁₈H₂₈N₅O+

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCN1CC[NH+](CC1)C)CC

InChI:

InChI=1/C18H27N5O/c1-4-18(24)19-14-5-6-16-15(13-14)20-17(22(16)3)7-8-23-11-9-21(2)10-12-23/h5-6,13H,4,7-12H2,1-3H3,(H,19,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4341 kcal/mol

Physical Properties
Molecular Weight: 330.456 g/mol	logS: -1.89689	SlogP: 0.65377	Reactive groups: 0

Topological Properties
Globularity: 0.031143	Sterimol/B1: 2.14889	Sterimol/B2: 3.45412	Sterimol/B3: 3.51423
Sterimol/B4: 8.34346	Sterimol/L: 20.4233

Surface and Volume Properties
Accessible surface: 647.184	Positive charged surface: 524.165	Negative charged surface: 123.02	Volume: 344.75
Hydrophobic surface: 507.422	Hydrophilic surface: 139.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01806097
IBS-ZINC02217600