MMsINC Database Search


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MMsINC code: MMs03242099

Type: Neutral
Formula: C₃₀H₂₃N₂+

SMILES:

[n+]1(c-2c(CCc3c-2cccc3)c(cc1-c1ccccc1)-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C30H23N2/c1-3-11-22(12-4-1)27-21-28(24-14-5-2-6-15-24)32(29-17-9-10-20-31-29)30-25-16-8-7-13-23(25)18-19-26(27)30/h1-17,20-21H,18-19H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=238.181 kcal/mol

Physical Properties
Molecular Weight: 411.528 g/mol	logS: -8.62243	SlogP: 6.45784	Reactive groups: 0

Topological Properties
Globularity: 0.0702984	Sterimol/B1: 3.40027	Sterimol/B2: 3.46102	Sterimol/B3: 5.66871
Sterimol/B4: 8.93339	Sterimol/L: 15.9648

Surface and Volume Properties
Accessible surface: 650.215	Positive charged surface: 382.305	Negative charged surface: 258.782	Volume: 414.75
Hydrophobic surface: 635.396	Hydrophilic surface: 14.819

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

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Ions/Tautomers related molecules: no related molecules available.