MMsINC Database Search


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MMsINC code: MMs02957648

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCC)c1ccc(cc1)CNC(=O)Cn1nc(c2c1cccc2)C

InChI:

InChI=1/C20H23N3O2/c1-3-12-25-17-10-8-16(9-11-17)13-21-20(24)14-23-19-7-5-4-6-18(19)15(2)22-23/h4-11H,3,12-14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8388 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.39483	SlogP: 3.98272	Reactive groups: 0

Topological Properties
Globularity: 0.0230772	Sterimol/B1: 2.5065	Sterimol/B2: 4.08539	Sterimol/B3: 4.12534
Sterimol/B4: 6.03897	Sterimol/L: 21.0851

Surface and Volume Properties
Accessible surface: 663.073	Positive charged surface: 428.401	Negative charged surface: 229.551	Volume: 342.25
Hydrophobic surface: 572.116	Hydrophilic surface: 90.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.