MMsINC Database Search


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MMsINC code: MMs01011907

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1)C#N)c1nc(n2c1CCCCC2)-c1ccc(cc1)C

InChI:

InChI=1/C23H22N4O/c1-16-9-11-18(12-10-16)22-26-21(20-8-3-2-4-13-27(20)22)23(28)25-19-7-5-6-17(14-19)15-24/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.86 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.45863	SlogP: 4.97527	Reactive groups: 0

Topological Properties
Globularity: 0.0372309	Sterimol/B1: 2.55336	Sterimol/B2: 3.22277	Sterimol/B3: 3.27457
Sterimol/B4: 9.60621	Sterimol/L: 18.3447

Surface and Volume Properties
Accessible surface: 659.268	Positive charged surface: 412.789	Negative charged surface: 246.479	Volume: 366.5
Hydrophobic surface: 535.193	Hydrophilic surface: 124.075

Pharmacophoric Properties
Hydrogen bond donors: 1	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.