MMsINC Database Search


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MMsINC code: MMs02175826

Type: Neutral
Formula: C₂₁H₁₈N-

SMILES:

N(=C=C(c1ccccc1)[C-]1CC=CC=C1)c1ccc(cc1)C

InChI:

InChI=1/C21H17N/c1-17-12-14-20(15-13-17)22-16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.362 kcal/mol

Physical Properties
Molecular Weight: 284.382 g/mol	logS: -5.36377	SlogP: 5.2877	Reactive groups: 0

Topological Properties
Globularity: 0.14719	Sterimol/B1: 2.67331	Sterimol/B2: 5.49922	Sterimol/B3: 5.67998
Sterimol/B4: 6.4001	Sterimol/L: 14.0218

Surface and Volume Properties
Accessible surface: 561.634	Positive charged surface: 314.815	Negative charged surface: 246.819	Volume: 303.25
Hydrophobic surface: 509.299	Hydrophilic surface: 52.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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.