MMsINC Database Search


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MMsINC code: MMs01177385

Type: Ionized
Formula: C₂₅H₃₈N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCN(C(=O)c1ccc(cc1)CCCCC)Cc1n(ccc1)C

InChI:

InChI=1/C25H37N3O2/c1-3-4-5-8-22-10-12-23(13-11-22)25(29)28(21-24-9-6-14-26(24)2)16-7-15-27-17-19-30-20-18-27/h6,9-14H,3-5,7-8,15-21H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5758 kcal/mol

Physical Properties
Molecular Weight: 412.598 g/mol	logS: -4.58462	SlogP: 3.33097	Reactive groups: 0

Topological Properties
Globularity: 0.0639524	Sterimol/B1: 3.54989	Sterimol/B2: 4.26861	Sterimol/B3: 7.00777
Sterimol/B4: 8.46839	Sterimol/L: 18.7751

Surface and Volume Properties
Accessible surface: 775.933	Positive charged surface: 596.384	Negative charged surface: 179.549	Volume: 452.125
Hydrophobic surface: 659.803	Hydrophilic surface: 116.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01177384
COMGENEX-ZINC06669162