MMsINC Database Search


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MMsINC code: MMs00961917

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2cc(ccc2)CC)c2c1cccc2)c1nccc(c1)C

InChI:

InChI=1/C22H21N3O/c1-3-16-7-6-8-17(14-16)24-21-18-9-4-5-10-19(18)22(26)25(21)20-13-15(2)11-12-23-20/h4-14,21,24H,3H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7386 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.35899	SlogP: 4.81899	Reactive groups: 0

Topological Properties
Globularity: 0.132875	Sterimol/B1: 2.12449	Sterimol/B2: 3.38235	Sterimol/B3: 6.11265
Sterimol/B4: 8.04182	Sterimol/L: 15.2237

Surface and Volume Properties
Accessible surface: 587.384	Positive charged surface: 374.001	Negative charged surface: 213.383	Volume: 345
Hydrophobic surface: 497.489	Hydrophilic surface: 89.895

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.