MMsINC Database Search


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MMsINC code: MMs02253002

Type: Neutral
Formula: C₂₅H₃₀N₂

SMILES:

n1c2c(cccc2)c(cc1)\C=C\c1ccc(N(CC(C)C)CC(C)C)cc1

InChI:

InChI=1/C25H30N2/c1-19(2)17-27(18-20(3)4)23-13-10-21(11-14-23)9-12-22-15-16-26-25-8-6-5-7-24(22)25/h5-16,19-20H,17-18H2,1-4H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.405 kcal/mol

Physical Properties
Molecular Weight: 358.529 g/mol	logS: -6.23651	SlogP: 6.5236	Reactive groups: 0

Topological Properties
Globularity: 0.0390481	Sterimol/B1: 2.17563	Sterimol/B2: 3.74305	Sterimol/B3: 3.7844
Sterimol/B4: 8.68999	Sterimol/L: 18.713

Surface and Volume Properties
Accessible surface: 668.796	Positive charged surface: 422.972	Negative charged surface: 240.628	Volume: 391.75
Hydrophobic surface: 566.201	Hydrophilic surface: 102.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.