MMsINC Database Search


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MMsINC code: MMs01924750

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

o1c2c(nc(nc2NCCC(C)C)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C21H21N3O/c1-14(2)12-13-22-21-19-18(16-10-6-7-11-17(16)25-19)23-20(24-21)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0512 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -7.90135	SlogP: 5.501	Reactive groups: 0

Topological Properties
Globularity: 0.0215611	Sterimol/B1: 2.32852	Sterimol/B2: 3.87403	Sterimol/B3: 6.29029
Sterimol/B4: 8.28439	Sterimol/L: 16.7649

Surface and Volume Properties
Accessible surface: 625.279	Positive charged surface: 390.172	Negative charged surface: 224.137	Volume: 337
Hydrophobic surface: 520.929	Hydrophilic surface: 104.35

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.