MMsINC Database Search


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MMsINC code: MMs00891908

Type: Neutral
Formula: C₂₂H₂₉N₃O

SMILES:

O=C(N(C(C)c1ncccc1)C1CCCCC1)Nc1ccc(cc1)CC

InChI:

InChI=1/C22H29N3O/c1-3-18-12-14-19(15-13-18)24-22(26)25(20-9-5-4-6-10-20)17(2)21-11-7-8-16-23-21/h7-8,11-17,20H,3-6,9-10H2,1-2H3,(H,24,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1451 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -4.77237	SlogP: 5.66727	Reactive groups: 0

Topological Properties
Globularity: 0.113214	Sterimol/B1: 4.22214	Sterimol/B2: 4.32844	Sterimol/B3: 5.68667
Sterimol/B4: 6.86009	Sterimol/L: 16.2844

Surface and Volume Properties
Accessible surface: 634.254	Positive charged surface: 434.694	Negative charged surface: 199.56	Volume: 366.875
Hydrophobic surface: 575.79	Hydrophilic surface: 58.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.