MMsINC Database Search


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MMsINC code: MMs03648064

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

OC(=O)c1c2c([nH]c(-c3ccncc3)c2CCCCN)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9335 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.07162	SlogP: 3.51789	Reactive groups: 0

Topological Properties
Globularity: 0.129359	Sterimol/B1: 2.57709	Sterimol/B2: 4.5476	Sterimol/B3: 5.93733
Sterimol/B4: 6.7	Sterimol/L: 14.7426

Surface and Volume Properties
Accessible surface: 572.539	Positive charged surface: 414.143	Negative charged surface: 154.111	Volume: 316.5
Hydrophobic surface: 409.884	Hydrophilic surface: 162.655

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.