MMsINC Database Search


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MMsINC code: MMs00835523

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O=C1N(c2c(C=C1c1nc3c(cc1)cccc3)cccc2)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5312 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.12438	SlogP: 4.308	Reactive groups: 0

Topological Properties
Globularity: 0.0216248	Sterimol/B1: 2.097	Sterimol/B2: 2.43105	Sterimol/B3: 3.62993
Sterimol/B4: 9.14507	Sterimol/L: 16.3552

Surface and Volume Properties
Accessible surface: 559.465	Positive charged surface: 306.294	Negative charged surface: 248.204	Volume: 309.75
Hydrophobic surface: 461.844	Hydrophilic surface: 97.621

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.