MMsINC Database Search


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MMsINC code: MMs00557834

Type: Neutral
Formula: C₂₇H₂₁N

SMILES:

n1(c2c(cccc2)c(c1-c1ccccc1)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C27H21N/c1-20-11-10-16-23(19-20)28-25-18-9-8-17-24(25)26(21-12-4-2-5-13-21)27(28)22-14-6-3-7-15-22/h2-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.977 kcal/mol

Physical Properties
Molecular Weight: 359.472 g/mol	logS: -8.68813	SlogP: 7.27292	Reactive groups: 0

Topological Properties
Globularity: 0.134882	Sterimol/B1: 2.52884	Sterimol/B2: 5.40622	Sterimol/B3: 6.83131
Sterimol/B4: 7.01283	Sterimol/L: 15.8483

Surface and Volume Properties
Accessible surface: 631.844	Positive charged surface: 364.957	Negative charged surface: 262.843	Volume: 378.25
Hydrophobic surface: 630.35	Hydrophilic surface: 1.494

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

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Ions/Tautomers related molecules: no related molecules available.