MMsINC Database Search


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MMsINC code: MMs01215062

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C21H23N3O3/c1-14(2)22-21(25)20-13-19(15-6-5-7-18(12-15)27-4)23-24(20)16-8-10-17(26-3)11-9-16/h5-14H,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8041 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.9882	SlogP: 3.6947	Reactive groups: 0

Topological Properties
Globularity: 0.0394967	Sterimol/B1: 2.11452	Sterimol/B2: 3.30653	Sterimol/B3: 4.63704
Sterimol/B4: 11.3383	Sterimol/L: 15.9674

Surface and Volume Properties
Accessible surface: 666.521	Positive charged surface: 452.662	Negative charged surface: 213.858	Volume: 361.5
Hydrophobic surface: 561.561	Hydrophilic surface: 104.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.