MMsINC Database Search


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MMsINC code: MMs00120648

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(C)c1cc2c(nc(nc2N2CCCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C20H21N3O/c1-24-16-10-11-18-17(14-16)20(23-12-6-3-7-13-23)22-19(21-18)15-8-4-2-5-9-15/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.279 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.86328	SlogP: 4.2957	Reactive groups: 0

Topological Properties
Globularity: 0.0673115	Sterimol/B1: 2.77167	Sterimol/B2: 3.62333	Sterimol/B3: 3.62496
Sterimol/B4: 9.85297	Sterimol/L: 16.2926

Surface and Volume Properties
Accessible surface: 581.651	Positive charged surface: 405.061	Negative charged surface: 167.928	Volume: 322.75
Hydrophobic surface: 537.227	Hydrophilic surface: 44.424

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.