MMsINC Database Search


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MMsINC code: MMs01822877

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

n1(c2c(cc(cc2)C)c2c1cccc2)Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C22H22N2/c1-16-8-13-22-20(14-16)19-6-4-5-7-21(19)24(22)15-17-9-11-18(12-10-17)23(2)3/h4-14H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7977 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -5.5847	SlogP: 5.48362	Reactive groups: 0

Topological Properties
Globularity: 0.114785	Sterimol/B1: 2.48629	Sterimol/B2: 2.57188	Sterimol/B3: 5.26991
Sterimol/B4: 9.67582	Sterimol/L: 15.0258

Surface and Volume Properties
Accessible surface: 586.032	Positive charged surface: 375.098	Negative charged surface: 199.219	Volume: 332.375
Hydrophobic surface: 575.565	Hydrophilic surface: 10.467

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