MMsINC Database Search


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MMsINC code: MMs02395394

Type: Neutral
Formula: C₂₅H₃₀N₂

SMILES:

n1c2c(cccc2)c(cc1)\C=C/c1ccc(N(CCCC)CCCC)cc1

InChI:

InChI=1/C25H30N2/c1-3-5-19-27(20-6-4-2)23-15-12-21(13-16-23)11-14-22-17-18-26-25-10-8-7-9-24(22)25/h7-18H,3-6,19-20H2,1-2H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.476 kcal/mol

Physical Properties
Molecular Weight: 358.529 g/mol	logS: -6.86341	SlogP: 6.8118	Reactive groups: 0

Topological Properties
Globularity: 0.0682212	Sterimol/B1: 2.43853	Sterimol/B2: 3.4143	Sterimol/B3: 4.074
Sterimol/B4: 10.8514	Sterimol/L: 17.996

Surface and Volume Properties
Accessible surface: 669.283	Positive charged surface: 452.159	Negative charged surface: 214.783	Volume: 394.625
Hydrophobic surface: 593.214	Hydrophilic surface: 76.069

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.