MMsINC Database Search


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MMsINC code: MMs03237739

Type: Neutral
Formula: C₂₁H₂₇N₃

SMILES:

n1c2cc(N)c(cc2cc2cc(C(C)(C)C)c(N)cc12)C(C)(C)C

InChI:

InChI=1/C21H27N3/c1-20(2,3)14-8-12-7-13-9-15(21(4,5)6)17(23)11-19(13)24-18(12)10-16(14)22/h7-11H,22-23H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.184 kcal/mol

Physical Properties
Molecular Weight: 321.468 g/mol	logS: -6.67412	SlogP: 5.1474	Reactive groups: 0

Topological Properties
Globularity: 0.0389338	Sterimol/B1: 2.00191	Sterimol/B2: 3.60835	Sterimol/B3: 3.64838
Sterimol/B4: 6.89104	Sterimol/L: 16.3291

Surface and Volume Properties
Accessible surface: 580.162	Positive charged surface: 380.783	Negative charged surface: 187.717	Volume: 339.625
Hydrophobic surface: 381.719	Hydrophilic surface: 198.443

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.