MMsINC Database Search


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MMsINC code: MMs00239197

Type: Ionized
Formula: C₂₀H₂₃N₆O+

SMILES:

O=C(Nc1ccccc1-n1cccc1)C[NH+]1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H22N6O/c27-19(23-17-6-1-2-7-18(17)25-10-3-4-11-25)16-24-12-14-26(15-13-24)20-21-8-5-9-22-20/h1-11H,12-16H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2448 kcal/mol

Physical Properties
Molecular Weight: 363.445 g/mol	logS: -2.99675	SlogP: 0.6109	Reactive groups: 0

Topological Properties
Globularity: 0.0605485	Sterimol/B1: 2.54277	Sterimol/B2: 3.53614	Sterimol/B3: 4.47678
Sterimol/B4: 8.82283	Sterimol/L: 18.466

Surface and Volume Properties
Accessible surface: 651.812	Positive charged surface: 454.931	Negative charged surface: 196.881	Volume: 362.375
Hydrophobic surface: 539.02	Hydrophilic surface: 112.792

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

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Parent related molecule:

MMs00239196
ASINEX-ZINC01338765