MMsINC Database Search


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MMsINC code: MMs00559905

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1N(C(=O)CC1NCCc1ccncc1)c1ccc(cc1)CC

InChI:

InChI=1/C19H21N3O2/c1-2-14-3-5-16(6-4-14)22-18(23)13-17(19(22)24)21-12-9-15-7-10-20-11-8-15/h3-8,10-11,17,21H,2,9,12-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9214 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.22636	SlogP: 2.10814	Reactive groups: 0

Topological Properties
Globularity: 0.0478457	Sterimol/B1: 3.01375	Sterimol/B2: 3.30218	Sterimol/B3: 3.97555
Sterimol/B4: 7.89683	Sterimol/L: 18.1803

Surface and Volume Properties
Accessible surface: 607.997	Positive charged surface: 404.376	Negative charged surface: 203.622	Volume: 322.625
Hydrophobic surface: 482.066	Hydrophilic surface: 125.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.