MMsINC Database Search


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MMsINC code: MMs00904463

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(CCCNC(=O)c1cc2ncn(c2cc1)-c1ccccc1CC)CC

InChI:

InChI=1/C21H25N3O2/c1-3-16-8-5-6-9-19(16)24-15-23-18-14-17(10-11-20(18)24)21(25)22-12-7-13-26-4-2/h5-6,8-11,14-15H,3-4,7,12-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4819 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.01589	SlogP: 3.74427	Reactive groups: 0

Topological Properties
Globularity: 0.0522897	Sterimol/B1: 2.39099	Sterimol/B2: 4.5318	Sterimol/B3: 5.28321
Sterimol/B4: 6.9603	Sterimol/L: 20.2161

Surface and Volume Properties
Accessible surface: 668.3	Positive charged surface: 452.07	Negative charged surface: 216.23	Volume: 358.875
Hydrophobic surface: 543.971	Hydrophilic surface: 124.329

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.