MMsINC Database Search


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MMsINC code: MMs00017776

Type: Neutral
Formula: C₂₀H₂₆N₃O+

SMILES:

O1C2=CC(=[N+](CC)CC)C(=CC2=Nc2cc(C)c(NCC)cc12)C

InChI:

InChI=1/C20H25N3O/c1-6-21-15-11-19-16(9-13(15)4)22-17-10-14(5)18(12-20(17)24-19)23(7-2)8-3/h9-12H,6-8H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.565 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -4.83723	SlogP: 4.22882	Reactive groups: 0

Topological Properties
Globularity: 0.0258233	Sterimol/B1: 2.57082	Sterimol/B2: 3.11782	Sterimol/B3: 3.97419
Sterimol/B4: 7.35289	Sterimol/L: 17.6208

Surface and Volume Properties
Accessible surface: 605.236	Positive charged surface: 412.648	Negative charged surface: 192.588	Volume: 337.75
Hydrophobic surface: 506.278	Hydrophilic surface: 98.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.