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MMsINC code: MMs02331562

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C19H25N3O2/c20-16-6-8-19(9-7-16)24-15-18(23)14-21-10-12-22(13-11-21)17-4-2-1-3-5-17/h1-9,18,23H,10-15,20H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.869 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -2.72208	SlogP: 1.8307	Reactive groups: 0

Topological Properties
Globularity: 0.0209665	Sterimol/B1: 3.3855	Sterimol/B2: 3.48174	Sterimol/B3: 3.59981
Sterimol/B4: 4.77167	Sterimol/L: 21.2073

Surface and Volume Properties
Accessible surface: 622.304	Positive charged surface: 438.17	Negative charged surface: 184.134	Volume: 333.375
Hydrophobic surface: 498.435	Hydrophilic surface: 123.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02331563
NCID-ZINC01702182