MMsINC Database Search


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MMsINC code: MMs02379569

Type: Tautomer
Formula: C₂₅H₂₅N

SMILES:

N1(CC(C(CC1)=C(c1ccccc1)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C25H25N/c1-26-18-17-23(24(19-26)20-11-5-2-6-12-20)25(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,24H,17-19H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.691 kcal/mol

Physical Properties
Molecular Weight: 339.482 g/mol	logS: -5.59737	SlogP: 5.42509	Reactive groups: 0

Topological Properties
Globularity: 0.269384	Sterimol/B1: 2.46609	Sterimol/B2: 4.07272	Sterimol/B3: 4.9925
Sterimol/B4: 10.2993	Sterimol/L: 12.3222

Surface and Volume Properties
Accessible surface: 558.179	Positive charged surface: 398.133	Negative charged surface: 160.046	Volume: 355.75
Hydrophobic surface: 555.328	Hydrophilic surface: 2.851

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02379568
NCID-ZINC02044725