MMsINC Database Search


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MMsINC code: MMs01122773

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)NC(CC)C)-c2ccccc2)cc1

InChI:

InChI=1/C21H23N3O2/c1-4-15(2)22-21(25)20-14-19(16-8-6-5-7-9-16)23-24(20)17-10-12-18(26-3)13-11-17/h5-15H,4H2,1-3H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6533 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.13959	SlogP: 4.0762	Reactive groups: 0

Topological Properties
Globularity: 0.0734753	Sterimol/B1: 2.20886	Sterimol/B2: 2.45037	Sterimol/B3: 5.35033
Sterimol/B4: 10.4554	Sterimol/L: 17.1379

Surface and Volume Properties
Accessible surface: 648.549	Positive charged surface: 410.449	Negative charged surface: 238.1	Volume: 353.5
Hydrophobic surface: 552.295	Hydrophilic surface: 96.254

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.