MMsINC Database Search


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MMsINC code: MMs01066907

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

O=C(N(C)C1CCCCC1)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C19H25N3O/c1-13-9-10-15(11-14(13)2)17-12-18(21-20-17)19(23)22(3)16-7-5-4-6-8-16/h9-12,16H,4-8H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0317 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -4.82814	SlogP: 4.09824	Reactive groups: 0

Topological Properties
Globularity: 0.028956	Sterimol/B1: 3.27656	Sterimol/B2: 3.64732	Sterimol/B3: 3.7079
Sterimol/B4: 5.04231	Sterimol/L: 19.0199

Surface and Volume Properties
Accessible surface: 591.311	Positive charged surface: 391.23	Negative charged surface: 200.081	Volume: 323.75
Hydrophobic surface: 511.011	Hydrophilic surface: 80.3

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.