MMsINC Database Search


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MMsINC code: MMs03354035

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(C)c1cc(ccc1)/C(=C\c1ccc(nc1)N1CCCCC1)/C#N

InChI:

InChI=1/C20H21N3O/c1-24-19-7-5-6-17(13-19)18(14-21)12-16-8-9-20(22-15-16)23-10-3-2-4-11-23/h5-9,12-13,15H,2-4,10-11H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.452 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.80418	SlogP: 4.14468	Reactive groups: 0

Topological Properties
Globularity: 0.0369797	Sterimol/B1: 2.73509	Sterimol/B2: 4.03736	Sterimol/B3: 4.09697
Sterimol/B4: 4.55125	Sterimol/L: 19.82

Surface and Volume Properties
Accessible surface: 605.333	Positive charged surface: 434.242	Negative charged surface: 171.091	Volume: 326.875
Hydrophobic surface: 517.433	Hydrophilic surface: 87.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.