MMsINC Database Search


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MMsINC code: MMs01180084

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)CCCC)c1n(cnc1)C

InChI:

InChI=1/C19H22N4O/c1-3-4-9-23(19(24)18-12-20-14-22(18)2)13-15-10-16-7-5-6-8-17(16)21-11-15/h5-8,10-12,14H,3-4,9,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.075 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.47681	SlogP: 4.0364	Reactive groups: 0

Topological Properties
Globularity: 0.0847821	Sterimol/B1: 2.11632	Sterimol/B2: 3.53749	Sterimol/B3: 3.84641
Sterimol/B4: 9.00592	Sterimol/L: 15.749

Surface and Volume Properties
Accessible surface: 579.79	Positive charged surface: 410.02	Negative charged surface: 164.888	Volume: 327.75
Hydrophobic surface: 487.697	Hydrophilic surface: 92.093

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.