MMsINC Database Search


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MMsINC code: MMs00556022

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.493 kcal/mol

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

Topological Properties
Globularity: 0.0319339	Sterimol/B1: 3.15525	Sterimol/B2: 3.31368	Sterimol/B3: 3.93919
Sterimol/B4: 7.67602	Sterimol/L: 17.9501

Surface and Volume Properties
Accessible surface: 612.538	Positive charged surface: 356.797	Negative charged surface: 250.431	Volume: 346
Hydrophobic surface: 530.907	Hydrophilic surface: 81.631

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.