MMsINC Database Search


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MMsINC code: MMs00381161

Type: Ionized
Formula: C₁₈H₂₇N₆O+

SMILES:

O=C(N)C1CC[NH+](CC1)C(c1ccccc1)c1nnnn1C(C)(C)C

InChI:

InChI=1/C18H26N6O/c1-18(2,3)24-17(20-21-22-24)15(13-7-5-4-6-8-13)23-11-9-14(10-12-23)16(19)25/h4-8,14-15H,9-12H2,1-3H3,(H2,19,25)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1916 kcal/mol

Physical Properties
Molecular Weight: 343.455 g/mol	logS: -2.2453	SlogP: 0.7047	Reactive groups: 0

Topological Properties
Globularity: 0.15103	Sterimol/B1: 2.68731	Sterimol/B2: 4.49561	Sterimol/B3: 5.82097
Sterimol/B4: 7.46602	Sterimol/L: 14.7394

Surface and Volume Properties
Accessible surface: 581.834	Positive charged surface: 375.044	Negative charged surface: 173.84	Volume: 346.875
Hydrophobic surface: 407.187	Hydrophilic surface: 174.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00381160
ASINEX-ZINC04850123