MMsINC Database Search


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MMsINC code: MMs00656376

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1cc2ncn(c2cc1)CCC

InChI:

InChI=1/C19H23N3O2/c1-4-9-22-13-21-17-10-15(6-8-18(17)22)20-12-14-5-7-16(23-2)11-19(14)24-3/h5-8,10-11,13,20H,4,9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1372 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.89269	SlogP: 4.6084	Reactive groups: 0

Topological Properties
Globularity: 0.0576845	Sterimol/B1: 2.40242	Sterimol/B2: 4.43705	Sterimol/B3: 4.88962
Sterimol/B4: 5.88528	Sterimol/L: 20.0899

Surface and Volume Properties
Accessible surface: 619.025	Positive charged surface: 469.962	Negative charged surface: 149.063	Volume: 331.125
Hydrophobic surface: 538.936	Hydrophilic surface: 80.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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.