MMsINC Database Search


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MMsINC code: MMs03285441

Type: Neutral
Formula: C₂₉H₂₀N+

SMILES:

[n+]12c(cc(cc1-c1ccccc1)-c1ccccc1)c1c(c3c2cccc3)cccc1

InChI:

InChI=1/C29H20N/c1-3-11-21(12-4-1)23-19-28(22-13-5-2-6-14-22)30-27-18-10-9-16-25(27)24-15-7-8-17-26(24)29(30)20-23/h1-20H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.074 kcal/mol

Physical Properties
Molecular Weight: 382.486 g/mol	logS: -9.97618	SlogP: 7.0657	Reactive groups: 0

Topological Properties
Globularity: 0.0656806	Sterimol/B1: 3.46923	Sterimol/B2: 3.82056	Sterimol/B3: 7.01154
Sterimol/B4: 7.28739	Sterimol/L: 16.1116

Surface and Volume Properties
Accessible surface: 632.952	Positive charged surface: 302.309	Negative charged surface: 301.543	Volume: 387.125
Hydrophobic surface: 622.812	Hydrophilic surface: 10.14

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