MMsINC Database Search


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MMsINC code: MMs03919525

Type: Neutral
Formula: C₂₄H₂₈N₂

SMILES:

n1c2c(cccc2)c(NC2CCCC2)cc1-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H28N2/c1-24(2,3)18-14-12-17(13-15-18)22-16-23(25-19-8-4-5-9-19)20-10-6-7-11-21(20)26-22/h6-7,10-16,19H,4-5,8-9H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.928 kcal/mol

Physical Properties
Molecular Weight: 344.502 g/mol	logS: -7.14056	SlogP: 6.5538	Reactive groups: 0

Topological Properties
Globularity: 0.0447618	Sterimol/B1: 2.31774	Sterimol/B2: 4.91182	Sterimol/B3: 5.78708
Sterimol/B4: 7.43917	Sterimol/L: 16.1041

Surface and Volume Properties
Accessible surface: 645.022	Positive charged surface: 407.754	Negative charged surface: 226.196	Volume: 370.375
Hydrophobic surface: 569.168	Hydrophilic surface: 75.854

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

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Ions/Tautomers related molecules: no related molecules available.