MMsINC Database Search


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MMsINC code: MMs00842733

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCc1ccc(cc1)CC)c1cc2ncn(c2cc1)C1CCCC1

InChI:

InChI=1/C22H25N3O/c1-2-16-7-9-17(10-8-16)14-23-22(26)18-11-12-21-20(13-18)24-15-25(21)19-5-3-4-6-19/h7-13,15,19H,2-6,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0159 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.55768	SlogP: 5.00567	Reactive groups: 0

Topological Properties
Globularity: 0.0331699	Sterimol/B1: 2.7576	Sterimol/B2: 3.60879	Sterimol/B3: 3.66431
Sterimol/B4: 6.66427	Sterimol/L: 20.5033

Surface and Volume Properties
Accessible surface: 657.996	Positive charged surface: 425.309	Negative charged surface: 232.687	Volume: 355.375
Hydrophobic surface: 559.73	Hydrophilic surface: 98.266

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

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Ions/Tautomers related molecules: no related molecules available.