MMsINC Database Search


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MMsINC code: MMs00320074

Type: Ionized
Formula: C₂₀H₂₅N₆O+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)Cc2nnnn2Cc2ccccc2)cc1

InChI:

InChI=1/C20H24N6O/c1-27-19-9-7-18(8-10-19)25-13-11-24(12-14-25)16-20-21-22-23-26(20)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.898 kcal/mol

Physical Properties
Molecular Weight: 365.461 g/mol	logS: -2.59722	SlogP: 1.1679	Reactive groups: 0

Topological Properties
Globularity: 0.0987599	Sterimol/B1: 3.3559	Sterimol/B2: 4.4231	Sterimol/B3: 4.54311
Sterimol/B4: 6.38362	Sterimol/L: 17.8986

Surface and Volume Properties
Accessible surface: 648.117	Positive charged surface: 440.577	Negative charged surface: 173.668	Volume: 367.25
Hydrophobic surface: 566.291	Hydrophilic surface: 81.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00320073
ASINEX-ZINC04230727