MMsINC Database Search


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MMsINC code: MMs01671549

Type: Ionized
Formula: C₂₀H₂₆N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C20H25N3O/c1-2-22-11-13-23(14-12-22)20(24)19-15-7-3-5-9-17(15)21-18-10-6-4-8-16(18)19/h3,5,7,9H,2,4,6,8,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1966 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -3.45192	SlogP: 1.47414	Reactive groups: 0

Topological Properties
Globularity: 0.156556	Sterimol/B1: 2.26777	Sterimol/B2: 4.75842	Sterimol/B3: 6.40282
Sterimol/B4: 7.54335	Sterimol/L: 14.6921

Surface and Volume Properties
Accessible surface: 579.704	Positive charged surface: 431.656	Negative charged surface: 145.331	Volume: 335.875
Hydrophobic surface: 493.887	Hydrophilic surface: 85.817

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:

MMs01671548
ENAMINE-ZINC06551204