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MMsINC code: MMs00710453

Type: Neutral
Formula: C₂₇H₃₁N₂+

SMILES:

[NH+]1(CCC(CC1)Cc1ccccc1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C27H30N2/c1-2-29-26-11-7-6-10-24(26)25-19-23(12-13-27(25)29)20-28-16-14-22(15-17-28)18-21-8-4-3-5-9-21/h3-13,19,22H,2,14-18,20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.705 kcal/mol

Physical Properties
Molecular Weight: 383.559 g/mol	logS: -6.36127	SlogP: 5.38477	Reactive groups: 0

Topological Properties
Globularity: 0.120415	Sterimol/B1: 2.2948	Sterimol/B2: 4.146	Sterimol/B3: 5.76041
Sterimol/B4: 8.41859	Sterimol/L: 18.3993

Surface and Volume Properties
Accessible surface: 708.171	Positive charged surface: 469.106	Negative charged surface: 227.666	Volume: 417.875
Hydrophobic surface: 667.987	Hydrophilic surface: 40.184

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: 0

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Ions/Tautomers related molecules

MMs00710454
CHEMBRIDGE-ZINC02485450