MMsINC Database Search


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MMsINC code: MMs00381351

Type: Ionized
Formula: C₂₀H₃₁N₆O+

SMILES:

O(C)c1ccccc1C(N1CC[NH+](CC1)CC=C)c1nnnn1C(C)(C)C

InChI:

InChI=1/C20H30N6O/c1-6-11-24-12-14-25(15-13-24)18(16-9-7-8-10-17(16)27-5)19-21-22-23-26(19)20(2,3)4/h6-10,18H,1,11-15H2,2-5H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8287 kcal/mol

Physical Properties
Molecular Weight: 371.509 g/mol	logS: -2.25122	SlogP: 1.3196	Reactive groups: 0

Topological Properties
Globularity: 0.19383	Sterimol/B1: 3.53225	Sterimol/B2: 3.8725	Sterimol/B3: 6.15172
Sterimol/B4: 7.66296	Sterimol/L: 15.4232

Surface and Volume Properties
Accessible surface: 633.543	Positive charged surface: 446.432	Negative charged surface: 155.259	Volume: 386.625
Hydrophobic surface: 497.552	Hydrophilic surface: 135.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00381350
ASINEX-ZINC04850210