MMsINC Database Search


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MMsINC code: MMs00852020

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)(C(=O)NCc1cccnc1)C

InChI:

InChI=1/C20H23N3O2/c1-15-5-7-16(8-6-15)14-23-18(24)9-10-20(23,2)19(25)22-13-17-4-3-11-21-12-17/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,22,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0775 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.14101	SlogP: 3.12032	Reactive groups: 0

Topological Properties
Globularity: 0.142106	Sterimol/B1: 2.03188	Sterimol/B2: 3.21545	Sterimol/B3: 4.54365
Sterimol/B4: 9.92896	Sterimol/L: 15.1627

Surface and Volume Properties
Accessible surface: 593.933	Positive charged surface: 401.973	Negative charged surface: 191.96	Volume: 339.75
Hydrophobic surface: 503.866	Hydrophilic surface: 90.067

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