MMsINC Database Search


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MMsINC code: MMs00016776

Type: Neutral
Formula: C₂₇H₃₃N₂+

SMILES:

[N+](CC)(CC)=C1C=CC(C=C1)=C(c1ccc(N(CC)CC)cc1)c1ccccc1

InChI:

InChI=1/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.714 kcal/mol

Physical Properties
Molecular Weight: 385.575 g/mol	logS: -6.65726	SlogP: 5.77129	Reactive groups: 0

Topological Properties
Globularity: 0.0981406	Sterimol/B1: 2.3123	Sterimol/B2: 4.6434	Sterimol/B3: 6.69711
Sterimol/B4: 9.65028	Sterimol/L: 17.6369

Surface and Volume Properties
Accessible surface: 715.295	Positive charged surface: 478.52	Negative charged surface: 234.104	Volume: 425.625
Hydrophobic surface: 607.974	Hydrophilic surface: 107.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.