MMsINC Database Search


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MMsINC code: MMs03309317

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1cc(nc2c1cccc2)-c1ncccc1)CC

InChI:

InChI=1/C23H23N3O3/c1-2-29-23(28)16-10-13-26(14-11-16)22(27)18-15-21(20-9-5-6-12-24-20)25-19-8-4-3-7-17(18)19/h3-9,12,15-16H,2,10-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8588 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.16364	SlogP: 3.7121	Reactive groups: 0

Topological Properties
Globularity: 0.154727	Sterimol/B1: 2.2156	Sterimol/B2: 4.5474	Sterimol/B3: 7.08573
Sterimol/B4: 8.89434	Sterimol/L: 16.782

Surface and Volume Properties
Accessible surface: 675.473	Positive charged surface: 455.523	Negative charged surface: 216.151	Volume: 377.75
Hydrophobic surface: 561.412	Hydrophilic surface: 114.061

Pharmacophoric Properties
Hydrogen bond donors: 0	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.