MMsINC Database Search


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MMsINC code: MMs02429379

Type: Tautomer
Formula: C₁₆H₁₆N₂

SMILES:

[nH]1c2C3N(CC(C=C3)=C)CCc2c2c1cccc2

InChI:

InChI=1/C16H16N2/c1-11-6-7-15-16-13(8-9-18(15)10-11)12-4-2-3-5-14(12)17-16/h2-7,15,17H,1,8-10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4496 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.0435	SlogP: 3.28857	Reactive groups: 0

Topological Properties
Globularity: 0.0526546	Sterimol/B1: 2.097	Sterimol/B2: 3.70233	Sterimol/B3: 4.26931
Sterimol/B4: 4.7884	Sterimol/L: 14.3079

Surface and Volume Properties
Accessible surface: 457.705	Positive charged surface: 286.525	Negative charged surface: 165.718	Volume: 243
Hydrophobic surface: 377.803	Hydrophilic surface: 79.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02429378
NCID-ZINC05023746