MMsINC Database Search


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MMsINC code: MMs01978342

Type: Neutral
Formula: C₂₁H₂₇N₃O

SMILES:

OC(Cn1nc(cc1C)C)Cn1c2CCCCc2c2cc(ccc12)C

InChI:

InChI=1/C21H27N3O/c1-14-8-9-21-19(10-14)18-6-4-5-7-20(18)23(21)12-17(25)13-24-16(3)11-15(2)22-24/h8-11,17,25H,4-7,12-13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2564 kcal/mol

Physical Properties
Molecular Weight: 337.467 g/mol	logS: -3.68015	SlogP: 4.2357	Reactive groups: 0

Topological Properties
Globularity: 0.09167	Sterimol/B1: 2.48368	Sterimol/B2: 3.17674	Sterimol/B3: 4.55949
Sterimol/B4: 9.57759	Sterimol/L: 15.8783

Surface and Volume Properties
Accessible surface: 622.689	Positive charged surface: 426.599	Negative charged surface: 190.462	Volume: 355.5
Hydrophobic surface: 576.584	Hydrophilic surface: 46.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.