MMsINC Database Search


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MMsINC code: MMs00025533

Type: Neutral
Formula: C₂₄H₂₃N

SMILES:

N#Cc1cc(c(cc1)-c1ccccc1)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C24H23N/c1-2-3-5-8-19-11-14-22(15-12-19)24-17-20(18-25)13-16-23(24)21-9-6-4-7-10-21/h4,6-7,9-17H,2-3,5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.135 kcal/mol

Physical Properties
Molecular Weight: 325.455 g/mol	logS: -9.12337	SlogP: 6.62495	Reactive groups: 0

Topological Properties
Globularity: 0.0555642	Sterimol/B1: 2.73175	Sterimol/B2: 4.20652	Sterimol/B3: 6.68557
Sterimol/B4: 7.1724	Sterimol/L: 17.4846

Surface and Volume Properties
Accessible surface: 632.006	Positive charged surface: 388.557	Negative charged surface: 236.594	Volume: 355
Hydrophobic surface: 530.805	Hydrophilic surface: 101.201

Pharmacophoric Properties
Hydrogen bond donors: 0	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.