MMsINC Database Search


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MMsINC code: MMs00892454

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1)C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9972 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.31558	SlogP: 3.5251	Reactive groups: 0

Topological Properties
Globularity: 0.0283028	Sterimol/B1: 2.20316	Sterimol/B2: 3.93616	Sterimol/B3: 4.30085
Sterimol/B4: 7.17637	Sterimol/L: 18.1928

Surface and Volume Properties
Accessible surface: 643.512	Positive charged surface: 448.243	Negative charged surface: 195.269	Volume: 342.5
Hydrophobic surface: 524.229	Hydrophilic surface: 119.283

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.