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MMsINC code: MMs01018512

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O=C1N2C(CCCC2)C(c2c1cccc2)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C19H25N3O2/c1-20-10-12-21(13-11-20)19(24)17-14-6-2-3-7-15(14)18(23)22-9-5-4-8-16(17)22/h2-3,6-7,16-17H,4-5,8-13H2,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.142 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -2.35091	SlogP: 1.5525	Reactive groups: 0

Topological Properties
Globularity: 0.11089	Sterimol/B1: 2.60102	Sterimol/B2: 4.63361	Sterimol/B3: 4.91534
Sterimol/B4: 7.10149	Sterimol/L: 14.2203

Surface and Volume Properties
Accessible surface: 548.803	Positive charged surface: 418.194	Negative charged surface: 130.609	Volume: 323.625
Hydrophobic surface: 492.98	Hydrophilic surface: 55.823

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

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

MMs01018513
CHEMDIV-ZINC06769444