MMsINC Database Search


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MMsINC code: MMs01708640

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(N1CCCc2c1cccc2)c1n(nc(c1)C1CC1)-c1ccccc1

InChI:

InChI=1/C22H21N3O/c26-22(24-14-6-8-17-7-4-5-11-20(17)24)21-15-19(16-12-13-16)23-25(21)18-9-2-1-3-10-18/h1-5,7,9-11,15-16H,6,8,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.95 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.55624	SlogP: 4.34267	Reactive groups: 0

Topological Properties
Globularity: 0.0862086	Sterimol/B1: 2.56029	Sterimol/B2: 3.30963	Sterimol/B3: 3.83014
Sterimol/B4: 11.258	Sterimol/L: 14.0874

Surface and Volume Properties
Accessible surface: 608.655	Positive charged surface: 368.968	Negative charged surface: 239.688	Volume: 343.125
Hydrophobic surface: 532.632	Hydrophilic surface: 76.023

Pharmacophoric Properties
Hydrogen bond donors: 0	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.