MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02207073

Type: Neutral
Formula: C₂₃H₂₇N

SMILES:

N#Cc1ccc(cc1)-c1ccc(cc1)C1CCC(CCC1)CCC

InChI:

InChI=1/C23H27N/c1-2-4-18-5-3-6-20(10-7-18)22-13-15-23(16-14-22)21-11-8-19(17-24)9-12-21/h8-9,11-16,18,20H,2-7,10H2,1H3/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7533 kcal/mol

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

Topological Properties
Globularity: 0.0411899	Sterimol/B1: 2.58959	Sterimol/B2: 3.46295	Sterimol/B3: 4.24127
Sterimol/B4: 5.9822	Sterimol/L: 21.1795

Surface and Volume Properties
Accessible surface: 613.731	Positive charged surface: 382.138	Negative charged surface: 221.295	Volume: 346.75
Hydrophobic surface: 511.125	Hydrophilic surface: 102.606

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.