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CHEMBRIDGE-ZINC04551476

MMsINC code: MMs00771455

Type: Ionized
Formula: C₂₈H₄₁N₃O+2

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)C1CC[NH+](CC1)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C28H39N3O/c1-32-28-10-6-5-9-27(28)31-21-19-30(20-22-31)26-15-17-29(18-16-26)25-13-11-24(12-14-25)23-7-3-2-4-8-23/h2-10,24-26H,11-22H2,1H3/p+2/t24-,25-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.108 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 435.656 g/mol	logS: -4.78419	SlogP: 2.1738	Reactive groups: 0

Topological Properties
Globularity: 0.0424559	Sterimol/B1: 2.10798	Sterimol/B2: 2.67131	Sterimol/B3: 4.56095
Sterimol/B4: 7.78236	Sterimol/L: 23.7654

Surface and Volume Properties
Accessible surface: 774.079	Positive charged surface: 605.68	Negative charged surface: 168.398	Volume: 474
Hydrophobic surface: 732.592	Hydrophilic surface: 41.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: 0

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Parent related molecule:

MMs00771454
CHEMBRIDGE-ZINC04551476