MMsINC Database Search


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MMsINC code: MMs01609991

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O=C(NCC(=O)N1CCN(CC1)c1cccc(C)c1C)c1cc(ccc1)C

InChI:

InChI=1/C22H27N3O2/c1-16-6-4-8-19(14-16)22(27)23-15-21(26)25-12-10-24(11-13-25)20-9-5-7-17(2)18(20)3/h4-9,14H,10-13,15H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.474 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.57649	SlogP: 2.69046	Reactive groups: 0

Topological Properties
Globularity: 0.0463835	Sterimol/B1: 2.51356	Sterimol/B2: 3.5336	Sterimol/B3: 4.98505
Sterimol/B4: 5.85486	Sterimol/L: 21.5766

Surface and Volume Properties
Accessible surface: 664.177	Positive charged surface: 432.826	Negative charged surface: 231.352	Volume: 373.625
Hydrophobic surface: 577.016	Hydrophilic surface: 87.161

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.