MMsINC Database Search


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MMsINC code: MMs03001249

Type: Neutral
Formula: C₂₃H₂₃N

SMILES:

n1cc(ccc1-c1c2CCc3ccc(CCc(c1)cc2)cc3)CC

InChI:

InChI=1/C23H23N/c1-2-17-11-14-23(24-16-17)22-15-20-8-7-18-3-5-19(6-4-18)9-12-21(22)13-10-20/h3-6,10-11,13-16H,2,7-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=278.584 kcal/mol

Physical Properties
Molecular Weight: 313.444 g/mol	logS: -6.53471	SlogP: 5.19465	Reactive groups: 0

Topological Properties
Globularity: 0.113119	Sterimol/B1: 3.14084	Sterimol/B2: 3.56516	Sterimol/B3: 4.12288
Sterimol/B4: 6.1484	Sterimol/L: 14.8457

Surface and Volume Properties
Accessible surface: 522.637	Positive charged surface: 342.931	Negative charged surface: 176.837	Volume: 322.875
Hydrophobic surface: 490.934	Hydrophilic surface: 31.703

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.