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MMsINC code: MMs00993743

Type: Neutral
Formula: C₂₃H₂₅NO

SMILES:

O=C(C1CC(CC1)CCCC)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C23H25NO/c1-2-3-4-17-5-10-22(15-17)23(25)21-13-11-20(12-14-21)19-8-6-18(16-24)7-9-19/h6-9,11-14,17,22H,2-5,10,15H2,1H3/t17-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9539 kcal/mol

Physical Properties
Molecular Weight: 331.459 g/mol	logS: -7.86728	SlogP: 6.01448	Reactive groups: 0

Topological Properties
Globularity: 0.0183421	Sterimol/B1: 3.14474	Sterimol/B2: 3.3363	Sterimol/B3: 3.67913
Sterimol/B4: 5.37789	Sterimol/L: 23.4519

Surface and Volume Properties
Accessible surface: 642.19	Positive charged surface: 388.196	Negative charged surface: 241.539	Volume: 353.75
Hydrophobic surface: 515.605	Hydrophilic surface: 126.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.