MMsINC Database Search


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MMsINC code: MMs01050856

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)CN1Cc2c(cccc2)C1=O

InChI:

InChI=1/C21H23N3O3/c1-27-19-9-5-4-8-18(19)22-10-12-23(13-11-22)20(25)15-24-14-16-6-2-3-7-17(16)21(24)26/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.119 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.53497	SlogP: 2.2662	Reactive groups: 0

Topological Properties
Globularity: 0.0369164	Sterimol/B1: 2.56945	Sterimol/B2: 3.4087	Sterimol/B3: 3.87397
Sterimol/B4: 7.29787	Sterimol/L: 19.3531

Surface and Volume Properties
Accessible surface: 646.617	Positive charged surface: 459.251	Negative charged surface: 187.365	Volume: 354.375
Hydrophobic surface: 556.699	Hydrophilic surface: 89.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.