MMsINC Database Search


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MMsINC code: MMs02343509

Type: Tautomer
Formula: C₂₅H₂₉N₃

SMILES:

n1c2c(cccc2C)c(N2CCN(CC2)c2ccccc2)c2CCCCCc12

InChI:

InChI=1/C25H29N3/c1-19-9-8-13-22-24(19)26-23-14-7-3-6-12-21(23)25(22)28-17-15-27(16-18-28)20-10-4-2-5-11-20/h2,4-5,8-11,13H,3,6-7,12,14-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=261.642 kcal/mol

Physical Properties
Molecular Weight: 371.528 g/mol	logS: -5.53592	SlogP: 5.13866	Reactive groups: 0

Topological Properties
Globularity: 0.0753671	Sterimol/B1: 3.21135	Sterimol/B2: 3.4956	Sterimol/B3: 3.72151
Sterimol/B4: 9.34031	Sterimol/L: 16.5712

Surface and Volume Properties
Accessible surface: 647.766	Positive charged surface: 442.571	Negative charged surface: 201.539	Volume: 383.5
Hydrophobic surface: 614.524	Hydrophilic surface: 33.242

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: 0

search links for this molecule:

Parent related molecule:

MMs02343508
NCID-ZINC01718140