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MMsINC code: MMs00865017

Type: Neutral
Formula: C₂₅H₂₇N₂+

SMILES:

[NH+](Cc1ccccc1)(Cc1ccccc1)C(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C25H26N2/c1-20(16-23-17-26-25-15-9-8-14-24(23)25)27(18-21-10-4-2-5-11-21)19-22-12-6-3-7-13-22/h2-15,17,20,26H,16,18-19H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0232 kcal/mol

Physical Properties
Molecular Weight: 355.505 g/mol	logS: -5.44632	SlogP: 4.91697	Reactive groups: 0

Topological Properties
Globularity: 0.707801	Sterimol/B1: 2.77671	Sterimol/B2: 3.0675	Sterimol/B3: 7.75239
Sterimol/B4: 8.62755	Sterimol/L: 12.2362

Surface and Volume Properties
Accessible surface: 589.189	Positive charged surface: 370.501	Negative charged surface: 216.472	Volume: 390.125
Hydrophobic surface: 521.212	Hydrophilic surface: 67.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00865018
CHEMDIV-ZINC01272600