MMsINC Database Search


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MMsINC code: MMs00291758

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C(=O)c1cc(N)c(N2CCN(CC2)C(=O)c2ccccc2)cc1)CC

InChI:

InChI=1/C20H23N3O3/c1-2-26-20(25)16-8-9-18(17(21)14-16)22-10-12-23(13-11-22)19(24)15-6-4-3-5-7-15/h3-9,14H,2,10-13,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.649 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.72543	SlogP: 2.4079	Reactive groups: 0

Topological Properties
Globularity: 0.0698631	Sterimol/B1: 2.40405	Sterimol/B2: 4.2246	Sterimol/B3: 4.2995
Sterimol/B4: 7.67461	Sterimol/L: 18.9333

Surface and Volume Properties
Accessible surface: 629.691	Positive charged surface: 430.194	Negative charged surface: 199.497	Volume: 342
Hydrophobic surface: 476.231	Hydrophilic surface: 153.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.