MMsINC Database Search


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MMsINC code: MMs00338817

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(CC)c1ccccc1C1n2nc(cc2-c2cc(ccc2N1)C)C

InChI:

InChI=1/C20H21N3O/c1-4-24-19-8-6-5-7-15(19)20-21-17-10-9-13(2)11-16(17)18-12-14(3)22-23(18)20/h5-12,20-21H,4H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.326 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.86894	SlogP: 4.63354	Reactive groups: 0

Topological Properties
Globularity: 0.117929	Sterimol/B1: 3.24381	Sterimol/B2: 4.7703	Sterimol/B3: 5.6105
Sterimol/B4: 6.24313	Sterimol/L: 15.8195

Surface and Volume Properties
Accessible surface: 579.799	Positive charged surface: 378.117	Negative charged surface: 201.683	Volume: 323.75
Hydrophobic surface: 519.941	Hydrophilic surface: 59.858

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.