MMsINC Database Search


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MMsINC code: MMs00687187

Type: Neutral
Formula: C₂₄H₃₃N₃

SMILES:

N1(CCN(CC1)Cc1cc(ccc1)C)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C24H33N3/c1-21-6-5-9-23(18-21)20-26-14-16-27(17-15-26)24-10-12-25(13-11-24)19-22-7-3-2-4-8-22/h2-9,18,24H,10-17,19-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.686 kcal/mol

Physical Properties
Molecular Weight: 363.549 g/mol	logS: -3.99515	SlogP: 4.31002	Reactive groups: 0

Topological Properties
Globularity: 0.113943	Sterimol/B1: 2.23292	Sterimol/B2: 3.15871	Sterimol/B3: 6.32369
Sterimol/B4: 7.54013	Sterimol/L: 16.6699

Surface and Volume Properties
Accessible surface: 682.378	Positive charged surface: 497.262	Negative charged surface: 185.117	Volume: 392
Hydrophobic surface: 667.965	Hydrophilic surface: 14.413

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

MMs00687188
CHEMBRIDGE-ZINC01203413