MMsINC Database Search


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MMsINC code: MMs01180177

Type: Ionized
Formula: C₂₀H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)c1cc2CCOc2cc1)Cc1nccn1C

InChI:

InChI=1/C20H26N4O3/c1-22-6-5-21-19(22)15-24(8-7-23-9-12-26-13-10-23)20(25)17-2-3-18-16(14-17)4-11-27-18/h2-3,5-6,14H,4,7-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3711 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -1.9222	SlogP: 0.53807	Reactive groups: 0

Topological Properties
Globularity: 0.157316	Sterimol/B1: 3.10498	Sterimol/B2: 3.156	Sterimol/B3: 4.90306
Sterimol/B4: 9.29501	Sterimol/L: 14.4231

Surface and Volume Properties
Accessible surface: 618.461	Positive charged surface: 520.771	Negative charged surface: 97.6892	Volume: 366.75
Hydrophobic surface: 537.699	Hydrophilic surface: 80.762

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:

MMs01180175
COMGENEX-ZINC06677677