MMsINC Database Search


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MMsINC code: MMs00976860

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)CC(=O)NC(CC)C

InChI:

InChI=1/C21H23N3O2/c1-3-15(2)23-19(25)14-24-18-12-8-7-11-17(18)21(22-13-20(24)26)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.791 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.82616	SlogP: 2.7853	Reactive groups: 0

Topological Properties
Globularity: 0.0725715	Sterimol/B1: 2.62645	Sterimol/B2: 3.37535	Sterimol/B3: 4.84848
Sterimol/B4: 7.27807	Sterimol/L: 17.4532

Surface and Volume Properties
Accessible surface: 617.074	Positive charged surface: 388.31	Negative charged surface: 228.764	Volume: 349.125
Hydrophobic surface: 500.182	Hydrophilic surface: 116.892

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.