MMsINC Database Search


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MMsINC code: MMs00556023

Type: Neutral
Formula: C₂₃H₂₂N₂

SMILES:

n1c2c(cc(cc2)C)ccc1C1=Cc2cc(ccc2NC1CC=C)C

InChI:

InChI=1/C23H22N2/c1-4-5-22-19(14-18-13-16(3)7-10-21(18)25-22)23-11-8-17-12-15(2)6-9-20(17)24-23/h4,6-14,22,25H,1,5H2,2-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.949 kcal/mol

Physical Properties
Molecular Weight: 326.443 g/mol	logS: -5.96795	SlogP: 5.76244	Reactive groups: 0

Topological Properties
Globularity: 0.0316127	Sterimol/B1: 3.10408	Sterimol/B2: 3.41311	Sterimol/B3: 4.37638
Sterimol/B4: 6.98545	Sterimol/L: 17.9401

Surface and Volume Properties
Accessible surface: 612.348	Positive charged surface: 364.151	Negative charged surface: 242.887	Volume: 346
Hydrophobic surface: 536.502	Hydrophilic surface: 75.846

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

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.