MMsINC Database Search


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MMsINC code: MMs00637825

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(CCn1c2c(nc1CCNC(=O)C(C)C)cccc2)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7868 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.46755	SlogP: 4.00479	Reactive groups: 0

Topological Properties
Globularity: 0.114558	Sterimol/B1: 2.2859	Sterimol/B2: 3.0287	Sterimol/B3: 5.07846
Sterimol/B4: 12.5773	Sterimol/L: 16.2664

Surface and Volume Properties
Accessible surface: 691.231	Positive charged surface: 445.392	Negative charged surface: 245.838	Volume: 378.5
Hydrophobic surface: 588.583	Hydrophilic surface: 102.648

Pharmacophoric Properties
Hydrogen bond donors: 1	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.