MMsINC Database Search


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MMsINC code: MMs00968764

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCc1cc(ccc1)C)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N3O/c1-14-5-4-6-15(13-14)11-12-20-19(23)10-9-18-21-16-7-2-3-8-17(16)22-18/h2-8,13H,9-12H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9152 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.02921	SlogP: 3.16276	Reactive groups: 0

Topological Properties
Globularity: 0.0275417	Sterimol/B1: 2.42644	Sterimol/B2: 2.66363	Sterimol/B3: 4.34907
Sterimol/B4: 5.84429	Sterimol/L: 20.5728

Surface and Volume Properties
Accessible surface: 618.308	Positive charged surface: 399.265	Negative charged surface: 219.043	Volume: 313.5
Hydrophobic surface: 527.02	Hydrophilic surface: 91.288

Pharmacophoric Properties
Hydrogen bond donors: 3	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.