MMsINC Database Search


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MMsINC code: MMs00852027

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)(C(=O)NCc1cccnc1)C

InChI:

InChI=1/C20H23N3O2/c1-20(19(25)22-15-17-8-5-12-21-14-17)11-9-18(24)23(20)13-10-16-6-3-2-4-7-16/h2-8,12,14H,9-11,13,15H2,1H3,(H,22,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4725 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -2.72856	SlogP: 2.58797	Reactive groups: 0

Topological Properties
Globularity: 0.150973	Sterimol/B1: 2.82125	Sterimol/B2: 2.91996	Sterimol/B3: 5.74622
Sterimol/B4: 8.16177	Sterimol/L: 15.7879

Surface and Volume Properties
Accessible surface: 603.573	Positive charged surface: 381.841	Negative charged surface: 221.732	Volume: 340.5
Hydrophobic surface: 510.636	Hydrophilic surface: 92.937

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.