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MMsINC code: MMs00359480

Type: Neutral
Formula: C₂₃H₃₅N₃

SMILES:

N1(CCN(CC1)C1CCN(CC1)Cc1ccccc1)C1C2CC(C1)CC2

InChI:

InChI=1/C23H35N3/c1-2-4-19(5-3-1)18-24-10-8-22(9-11-24)25-12-14-26(15-13-25)23-17-20-6-7-21(23)16-20/h1-5,20-23H,6-18H2/t20-,21+,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.505 kcal/mol

Physical Properties
Molecular Weight: 353.554 g/mol	logS: -3.3242	SlogP: 3.7236	Reactive groups: 0

Topological Properties
Globularity: 0.0538604	Sterimol/B1: 2.61777	Sterimol/B2: 3.11545	Sterimol/B3: 4.43276
Sterimol/B4: 6.33265	Sterimol/L: 18.947

Surface and Volume Properties
Accessible surface: 647.597	Positive charged surface: 512.967	Negative charged surface: 134.63	Volume: 380.75
Hydrophobic surface: 639.748	Hydrophilic surface: 7.8489999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00359481
ASINEX-ZINC04681379