MMsINC Database Search


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MMsINC code: MMs00844400

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1N(Cc2cccnc2)C(CC1)C(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C20H23N3O2/c1-15-4-6-16(7-5-15)10-12-22-20(25)18-8-9-19(24)23(18)14-17-3-2-11-21-13-17/h2-7,11,13,18H,8-10,12,14H2,1H3,(H,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.503 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -2.87527	SlogP: 2.50629	Reactive groups: 0

Topological Properties
Globularity: 0.047266	Sterimol/B1: 2.90947	Sterimol/B2: 3.60676	Sterimol/B3: 4.37997
Sterimol/B4: 5.78272	Sterimol/L: 19.8943

Surface and Volume Properties
Accessible surface: 631.444	Positive charged surface: 417.403	Negative charged surface: 214.041	Volume: 341.375
Hydrophobic surface: 545.523	Hydrophilic surface: 85.921

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.