MMsINC Database Search


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MMsINC code: MMs02108297

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O(Cc1ccc(cc1)C)c1cc2n3c(C=CC=C3)c(c2cc1)C#N

InChI:

InChI=1/C21H16N2O/c1-15-5-7-16(8-6-15)14-24-17-9-10-18-19(13-22)20-4-2-3-11-23(20)21(18)12-17/h2-12H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.486 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.26563	SlogP: 5.1643	Reactive groups: 0

Topological Properties
Globularity: 0.0309505	Sterimol/B1: 3.61777	Sterimol/B2: 3.61813	Sterimol/B3: 4.10948
Sterimol/B4: 6.57025	Sterimol/L: 18.3614

Surface and Volume Properties
Accessible surface: 595.665	Positive charged surface: 302.564	Negative charged surface: 286.442	Volume: 314.625
Hydrophobic surface: 514.447	Hydrophilic surface: 81.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.