MMsINC Database Search


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MMsINC code: MMs03220002

Type: Neutral
Formula: C₂₃H₂₇N

SMILES:

N#Cc1ccc(cc1)-c1ccc(cc1)C1CC(CC1)CCCCC

InChI:

InChI=1/C23H27N/c1-2-3-4-5-18-6-11-23(16-18)22-14-12-21(13-15-22)20-9-7-19(17-24)8-10-20/h7-10,12-15,18,23H,2-6,11,16H2,1H3/t18-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9959 kcal/mol

Physical Properties
Molecular Weight: 317.476 g/mol	logS: -9.17105	SlogP: 6.68928	Reactive groups: 0

Topological Properties
Globularity: 0.0300777	Sterimol/B1: 2.54512	Sterimol/B2: 4.0361	Sterimol/B3: 4.16449
Sterimol/B4: 4.84653	Sterimol/L: 23.5325

Surface and Volume Properties
Accessible surface: 643.382	Positive charged surface: 409.158	Negative charged surface: 224.294	Volume: 353.375
Hydrophobic surface: 541.585	Hydrophilic surface: 101.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.