MMsINC Database Search


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MMsINC code: MMs01381449

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(N1CC(N(CC1)c1cc(ccc1)C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H25N3O/c1-16-6-5-7-19(12-16)25-11-10-24(15-17(25)2)22(26)13-18-14-23-21-9-4-3-8-20(18)21/h3-9,12,14,17,23H,10-11,13,15H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.64 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.44811	SlogP: 3.75609	Reactive groups: 0

Topological Properties
Globularity: 0.0655087	Sterimol/B1: 3.27395	Sterimol/B2: 4.21867	Sterimol/B3: 5.14559
Sterimol/B4: 5.37998	Sterimol/L: 18.7966

Surface and Volume Properties
Accessible surface: 630.921	Positive charged surface: 415.258	Negative charged surface: 212.538	Volume: 356.5
Hydrophobic surface: 536.434	Hydrophilic surface: 94.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.