MMsINC Database Search


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MMsINC code: MMs00979748

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C1N(c2ccc(cc2)CC)C(=Nc2c1cccc2)N1CCC(CC1)C

InChI:

InChI=1/C22H25N3O/c1-3-17-8-10-18(11-9-17)25-21(26)19-6-4-5-7-20(19)23-22(25)24-14-12-16(2)13-15-24/h4-11,16H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6471 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.90306	SlogP: 4.62877	Reactive groups: 0

Topological Properties
Globularity: 0.100527	Sterimol/B1: 3.31062	Sterimol/B2: 3.32972	Sterimol/B3: 3.88308
Sterimol/B4: 10.0121	Sterimol/L: 16.2232

Surface and Volume Properties
Accessible surface: 613.42	Positive charged surface: 416.175	Negative charged surface: 197.245	Volume: 352.875
Hydrophobic surface: 524.842	Hydrophilic surface: 88.578

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.