MMsINC Database Search


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MMsINC code: MMs00380962

Type: Ionized
Formula: C₂₀H₃₃N₆O+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)C(CCC)c2nnnn2C(C)(C)C)cc1

InChI:

InChI=1/C20H32N6O/c1-6-7-18(19-21-22-23-26(19)20(2,3)4)25-14-12-24(13-15-25)16-8-10-17(27-5)11-9-16/h8-11,18H,6-7,12-15H2,1-5H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.27 kcal/mol

Physical Properties
Molecular Weight: 373.525 g/mol	logS: -2.85515	SlogP: 2.09	Reactive groups: 0

Topological Properties
Globularity: 0.0852772	Sterimol/B1: 2.24591	Sterimol/B2: 3.30391	Sterimol/B3: 5.15525
Sterimol/B4: 9.72136	Sterimol/L: 18.322

Surface and Volume Properties
Accessible surface: 662.419	Positive charged surface: 468.939	Negative charged surface: 159.667	Volume: 394.75
Hydrophobic surface: 545.62	Hydrophilic surface: 116.799

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00380961
ASINEX-ZINC04850036