MMsINC Database Search


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MMsINC code: MMs00137877

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

Oc1ccc(cc1CNc1nc2c(n1C(C)C)cccc2)C

InChI:

InChI=1/C18H21N3O/c1-12(2)21-16-7-5-4-6-15(16)20-18(21)19-11-14-10-13(3)8-9-17(14)22/h4-10,12,22H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4029 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.63108	SlogP: 4.60522	Reactive groups: 0

Topological Properties
Globularity: 0.121395	Sterimol/B1: 2.19723	Sterimol/B2: 4.17841	Sterimol/B3: 5.83877
Sterimol/B4: 6.34429	Sterimol/L: 16.2988

Surface and Volume Properties
Accessible surface: 564.408	Positive charged surface: 350.285	Negative charged surface: 214.123	Volume: 303.125
Hydrophobic surface: 457.618	Hydrophilic surface: 106.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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.