MMsINC Database Search


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MMsINC code: MMs02464872

Type: Tautomer
Formula: C₁₈H₂₁N₃

SMILES:

[nH]1cc(c2c1cccc2)CCN1CC(C)=C(CC1C#N)C

InChI:

InChI=1/C18H21N3/c1-13-9-16(10-19)21(12-14(13)2)8-7-15-11-20-18-6-4-3-5-17(15)18/h3-6,11,16,20H,7-9,12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2154 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -2.869	SlogP: 3.64465	Reactive groups: 0

Topological Properties
Globularity: 0.0693715	Sterimol/B1: 3.42862	Sterimol/B2: 3.43252	Sterimol/B3: 4.27704
Sterimol/B4: 6.00728	Sterimol/L: 15.6204

Surface and Volume Properties
Accessible surface: 543.801	Positive charged surface: 336.792	Negative charged surface: 201.87	Volume: 295.625
Hydrophobic surface: 420.67	Hydrophilic surface: 123.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02464871
NCID-ZINC05464971