MMsINC Database Search


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MMsINC code: MMs00268719

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

Oc1ccc(cc1CNc1nc2c(n1CCCC)cccc2)C

InChI:

InChI=1/C19H23N3O/c1-3-4-11-22-17-8-6-5-7-16(17)21-19(22)20-13-15-12-14(2)9-10-18(15)23/h5-10,12,23H,3-4,11,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3693 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -5.02086	SlogP: 4.99532	Reactive groups: 0

Topological Properties
Globularity: 0.116054	Sterimol/B1: 2.48649	Sterimol/B2: 3.37081	Sterimol/B3: 4.95708
Sterimol/B4: 10.0816	Sterimol/L: 15.7926

Surface and Volume Properties
Accessible surface: 608.339	Positive charged surface: 396.805	Negative charged surface: 211.534	Volume: 323.5
Hydrophobic surface: 510.708	Hydrophilic surface: 97.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.