MMsINC Database Search


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MMsINC code: MMs02683761

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1cc(Nc2c3c(nc(c2)C)c(ccc3N)C)ccc1OC

InChI:

InChI=1/C19H21N3O2/c1-11-5-7-14(20)18-15(9-12(2)21-19(11)18)22-13-6-8-16(23-3)17(10-13)24-4/h5-10H,20H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.376 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.88924	SlogP: 4.19464	Reactive groups: 0

Topological Properties
Globularity: 0.234274	Sterimol/B1: 4.04436	Sterimol/B2: 4.47259	Sterimol/B3: 5.08124
Sterimol/B4: 6.86726	Sterimol/L: 14.9669

Surface and Volume Properties
Accessible surface: 578.734	Positive charged surface: 432.078	Negative charged surface: 143.883	Volume: 320.5
Hydrophobic surface: 505.936	Hydrophilic surface: 72.798

Pharmacophoric Properties
Hydrogen bond donors: 2	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.