MMsINC Database Search


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MMsINC code: MMs01744603

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1cccc(-c2nc(NC3CCCCC3)c3c(n2)cccc3)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9334 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -6.08737	SlogP: 4.7556	Reactive groups: 0

Topological Properties
Globularity: 0.0422981	Sterimol/B1: 3.4389	Sterimol/B2: 3.50524	Sterimol/B3: 3.64768
Sterimol/B4: 9.51294	Sterimol/L: 16.2078

Surface and Volume Properties
Accessible surface: 611.757	Positive charged surface: 420.108	Negative charged surface: 180.578	Volume: 346.5
Hydrophobic surface: 536.487	Hydrophilic surface: 75.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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.