MMsINC Database Search


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MMsINC code: MMs01062648

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCCNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1)CC)C

InChI:

InChI=1/C20H23N3O2/c1-3-15-5-8-17(9-6-15)23-14-22-18-13-16(7-10-19(18)23)20(24)21-11-4-12-25-2/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0654 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.00213	SlogP: 3.35417	Reactive groups: 0

Topological Properties
Globularity: 0.0169465	Sterimol/B1: 2.51083	Sterimol/B2: 2.82461	Sterimol/B3: 3.82626
Sterimol/B4: 7.24871	Sterimol/L: 21.394

Surface and Volume Properties
Accessible surface: 649.31	Positive charged surface: 453.73	Negative charged surface: 195.58	Volume: 341.75
Hydrophobic surface: 543.641	Hydrophilic surface: 105.669

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.