MMsINC Database Search


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MMsINC code: MMs02648500

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

OC(=O)c1c2c(cccc2)c(nc1)N1CCN(CC1)CC

InChI:

InChI=1/C16H19N3O2/c1-2-18-7-9-19(10-8-18)15-13-6-4-3-5-12(13)14(11-17-15)16(20)21/h3-6,11H,2,7-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.135 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.58663	SlogP: 2.0749	Reactive groups: 0

Topological Properties
Globularity: 0.0699203	Sterimol/B1: 2.70754	Sterimol/B2: 4.2238	Sterimol/B3: 4.57397
Sterimol/B4: 6.10084	Sterimol/L: 15.5479

Surface and Volume Properties
Accessible surface: 521.351	Positive charged surface: 381.887	Negative charged surface: 129.083	Volume: 278.125
Hydrophobic surface: 394.649	Hydrophilic surface: 126.702

Pharmacophoric Properties
Hydrogen bond donors: 2	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.