MMsINC Database Search


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MMsINC code: MMs00711546

Type: Ionized
Formula: C₂₁H₂₈N₃O+

SMILES:

OCCN1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H27N3O/c1-2-24-20-6-4-3-5-18(20)19-15-17(7-8-21(19)24)16-23-11-9-22(10-12-23)13-14-25/h3-8,15,25H,2,9-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8801 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -3.43393	SlogP: 2.04	Reactive groups: 0

Topological Properties
Globularity: 0.111923	Sterimol/B1: 2.00123	Sterimol/B2: 2.62671	Sterimol/B3: 6.41218
Sterimol/B4: 7.76871	Sterimol/L: 16.6112

Surface and Volume Properties
Accessible surface: 628.23	Positive charged surface: 455.479	Negative charged surface: 161.323	Volume: 357.875
Hydrophobic surface: 547.713	Hydrophilic surface: 80.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00711545
CHEMBRIDGE-ZINC02496949