MMsINC Database Search


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MMsINC code: MMs00135906

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1cccc(CNc2nc3c(n2C(C)C)cccc3)c1O

InChI:

InChI=1/C18H21N3O2/c1-12(2)21-15-9-5-4-8-14(15)20-18(21)19-11-13-7-6-10-16(23-3)17(13)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)=65.0788 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.20754	SlogP: 4.3054	Reactive groups: 0

Topological Properties
Globularity: 0.0971299	Sterimol/B1: 2.54158	Sterimol/B2: 2.83742	Sterimol/B3: 5.20387
Sterimol/B4: 7.16321	Sterimol/L: 16.8116

Surface and Volume Properties
Accessible surface: 579.057	Positive charged surface: 387.232	Negative charged surface: 191.825	Volume: 310.125
Hydrophobic surface: 462.882	Hydrophilic surface: 116.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.